Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.002476 7
Target name Tax id
MAP kinase p38 delta 9606.0
Fibroblast growth factor receptor 4 9606.0
Serine/threonine-protein kinase Aurora-B 9606.0
Cyclin-dependent kinase 2 9606.0
Protein kinase C eta 9606.0
Fibroblast growth factor receptor 1 9606.0
Ribosomal protein S6 kinase 1 9606.0
Vascular endothelial growth factor receptor 2 9606.0
Tyrosine-protein kinase HCK 9606.0
MAP kinase ERK2 9606.0
Ribosomal protein S6 kinase alpha 5 9606.0
Inhibitor of nuclear factor kappa B kinase beta subunit 9606.0
Serine/threonine-protein kinase PAK 2 9606.0
Serine/threonine-protein kinase RAF 9606.0
Tyrosine-protein kinase LCK 9606.0
Serine/threonine-protein kinase PIM1 9606.0
MAP kinase-activated protein kinase 5 9606.0
Fibroblast growth factor receptor 2 9606.0
Rho-associated protein kinase 2 9606.0
Epidermal growth factor receptor erbB1 9606.0
Protein kinase C mu 9606.0
MAP kinase ERK1 9606.0
Serine/threonine-protein kinase PIM2 9606.0
Platelet-derived growth factor receptor 9606.0
Protein kinase C gamma 9606.0
Tyrosine-protein kinase Lyn 9606.0
Serine/threonine-protein kinase D2 9606.0
MAP kinase p38 alpha 9606.0
Ribosomal protein S6 kinase alpha 1 9606.0
Serine/threonine-protein kinase AKT 9606.0
Protein kinase C nu 9606.0
Tyrosine-protein kinase BMX 9606.0
BR serine/threonine-protein kinase 1 9606.0
Serine/threonine-protein kinase Aurora-A 9606.0
MAP kinase-activated protein kinase 2 9606.0
Tyrosine-protein kinase FER 9606.0
Serine/threonine-protein kinase Sgk2 9606.0
CaM kinase II beta 9606.0
Tyrosine-protein kinase FYN 9606.0
Tyrosine-protein kinase receptor FLT3 9606.0
Protein kinase C theta 9606.0
Serine/threonine-protein kinase Sgk3 9606.0
Protein kinase C (PKC) 9606.0
CaM kinase II delta 9606.0
Serine/threonine-protein kinase AKT2 9606.0
Insulin-like growth factor I receptor 9606.0
CaM kinase IV 9606.0
MAP/microtubule affinity-regulating kinase 2 9606.0
Serine/threonine-protein kinase NEK2 9606.0
Serine/threonine-protein kinase MST2 9606.0
Tyrosine-protein kinase ABL2 9606.0
Ribosomal protein S6 kinase alpha 3 9606.0
Serine/threonine-protein kinase MARK1 9606.0
Tyrosine-protein kinase SYK 9606.0
Tyrosine-protein kinase ABL 9606.0
Protein kinase C zeta 9606.0
Fibroblast growth factor receptor 3 9606.0
Protein kinase C beta 9606.0
Testis-specific serine/threonine-protein kinase 2 9606.0
Glycogen synthase kinase-3 beta 9606.0
Tyrosine-protein kinase BTK 9606.0
Casein kinase I delta 9606.0
MAP kinase p38 beta 9606.0
BR serine/threonine-protein kinase 2 9606.0
Protein kinase C delta 9606.0
AMP-activated protein kinase 9606.0
AMPK 9606.0
Protein kinase C alpha 9606.0
Interleukin-1 receptor-associated kinase 4 9606.0
MAP kinase p38 gamma 9606.0
Ribosomal protein S6 kinase alpha 2 9606.0
Testis-specific serine/threonine-protein kinase 1 9606.0
Insulin receptor 9606.0
Hepatocyte growth factor receptor 9606.0
Protein kinase C epsilon 9606.0
Ribosomal protein S6 kinase alpha 4 9606.0
Serine/threonine-protein kinase AKT3 9606.0
Tyrosine-protein kinase SRC 9606.0
Serine/threonine-protein kinase Aurora-C 9606.0
Mitogen-activated protein kinase kinase kinase kinase 4 9606.0
Serine/threonine-protein kinase Chk1 9606.0
Serine/threonine-protein kinase Chk2 9606.0
Serine/threonine-protein kinase Sgk1 9606.0
362.481
Chemical Representations
InChI InChI=1S/C21H26N6/c1-2-4-16(5-3-1)12-17-6-9-26-21(13-17)7-10-27(11-8-21)20-18-19(23-14-22-18)24-15-25-20/h1-5,14-15,17,26H,6-13H2,(H,22,23,24,25)
InChI Key LJIMRHWLWFNRRU-UHFFFAOYSA-N
SMILES c1ccc(CC2CCNC3(CCN(c4ncnc5[nH]cnc45)CC3)C2)cc1
Molecular Formula C21H26N6
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
No Image Available
Unmatch
Calculated Properties
logP 2.934 Computed by RDKit
Heavy Atom Count 27 Computed by RDKit
Ring Count 5 Computed by RDKit
Hydrogen Bond Acceptor Count 5 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 3 Computed by RDKit
Topological Polar Surface Area 69.730 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
MAP kinase p38 alpha Inhibition = 10.0 % Inhibition of p38alpha (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Glycogen synthase kinase-3 beta Inhibition = 21.0 % Inhibition of GSK3beta (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
MAP kinase ERK2 Inhibition = 74.0 % Inhibition of ERK2 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
MAP kinase ERK1 Inhibition = 66.0 % Inhibition of ERK1 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Serine/threonine-protein kinase Chk2 Inhibition = 98.0 % Inhibition of CHK2 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Serine/threonine-protein kinase Chk1 Inhibition = 84.0 % Inhibition of CHK1 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Serine/threonine-protein kinase D2 Inhibition = 84.0 % Inhibition of PKD2 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
MAP kinase-activated protein kinase 5 Inhibition = 8.0 % Inhibition of MAPKAPK5 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
MAP kinase-activated protein kinase 2 Inhibition = 3.0 % Inhibition of MK2 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Protein kinase C (PKC) Inhibition = 0.0 % Inhibition of PKC (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Ribosomal protein S6 kinase alpha 1 Inhibition = 90.0 % Inhibition of RSK1 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Ribosomal protein S6 kinase alpha 5 Inhibition = 100.0 % Inhibition of MSK1 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Serine/threonine-protein kinase AKT2 Inhibition = 98.0 % Inhibition of AKT2 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Serine/threonine-protein kinase AKT Inhibition = 101.0 % Inhibition of AKT1 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Unchecked Inhibition = 101.0 % Inhibition of PKA (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Insulin receptor Inhibition = 0.0 % Inhibition of INSR (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Serine/threonine-protein kinase NEK2 Inhibition = 11.0 % Inhibition of NEK2 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Inhibitor of nuclear factor kappa B kinase beta subunit Inhibition = 95.0 % Inhibition of IKKbeta (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Serine/threonine-protein kinase Aurora-C Inhibition = 46.0 % Inhibition of AURC (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Serine/threonine-protein kinase Aurora-B Inhibition = 66.0 % Inhibition of AURB (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Unchecked Inhibition = 7.0 % Inhibition of DYRK1 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Unchecked Inhibition = 11.0 % Inhibition of CSNK1 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Mitogen-activated protein kinase kinase kinase kinase 4 Inhibition = 2.0 % Inhibition of HGK (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Serine/threonine-protein kinase MST2 Inhibition = 10.0 % Inhibition of MST2 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Serine/threonine-protein kinase PAK 2 Inhibition = 19.0 % Inhibition of PAK2 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Unchecked Inhibition = 55.0 % Inhibition of c-TAK (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Serine/threonine-protein kinase RAF Inhibition = 15.0 % Inhibition of c-RAF (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Interleukin-1 receptor-associated kinase 4 Inhibition = 8.0 % Inhibition of IRAK4 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Tyrosine-protein kinase FER Inhibition = 2.0 % Inhibition of FER (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Tyrosine-protein kinase receptor FLT3 Inhibition = 22.0 % Inhibition of FLT3 D835Y mutant (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Tyrosine-protein kinase receptor FLT3 Inhibition = 10.0 % Inhibition of FLT3 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Tyrosine-protein kinase SYK Inhibition = 8.0 % Inhibition of SYK (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Platelet-derived growth factor receptor Inhibition = 20.0 % Inhibition of PDGFR (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Vascular endothelial growth factor receptor 2 Inhibition = 11.0 % Inhibition of KDR (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Fibroblast growth factor receptor 4 Inhibition = 0.0 % Inhibition of FGFR4 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Fibroblast growth factor receptor 2 Inhibition = 22.0 % Inhibition of FGFR2 N549H mutant (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Fibroblast growth factor receptor 2 Inhibition = 18.0 % Inhibition of FGFR2 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Fibroblast growth factor receptor 3 Inhibition = 7.0 % Inhibition of FGFR3 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Fibroblast growth factor receptor 1 Inhibition = 44.0 % Inhibition of FGFR1 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Insulin-like growth factor I receptor Inhibition = 5.0 % Inhibition of IGF1R (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Epidermal growth factor receptor erbB1 Inhibition = 3.0 % Inhibition of EGFR (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Tyrosine-protein kinase HCK Inhibition = 22.0 % Inhibition of HCK (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Tyrosine-protein kinase BMX Inhibition = 8.0 % Inhibition of BMX (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Tyrosine-protein kinase BTK Inhibition = 11.0 % Inhibition of BTK (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Tyrosine-protein kinase ABL2 Inhibition = 13.0 % Inhibition of ARG (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Tyrosine-protein kinase ABL Inhibition = 15.0 % Inhibition of ABL H396P mutant (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Tyrosine-protein kinase ABL Inhibition = 17.0 % Inhibition of ABL T315I mutant (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Tyrosine-protein kinase ABL Inhibition = 12.0 % Inhibition of ABL Q252H mutant (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
MAP kinase p38 gamma Inhibition = 11.0 % Inhibition of p38gamma (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
MAP kinase p38 delta Inhibition = 23.0 % Inhibition of p38delta (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
MAP kinase p38 beta Inhibition = 8.0 % Inhibition of p38beta-2 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Cyclin-dependent kinase 2 Inhibition = 21.0 % Inhibition of CDK2 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
AMP-activated protein kinase, AMPK Inhibition = 78.0 % Inhibition of AMPK (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Protein kinase C nu Inhibition = 81.0 % Inhibition of PKD3 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Serine/threonine-protein kinase PIM1 Inhibition = 8.0 % Inhibition of PIM1 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Testis-specific serine/threonine-protein kinase 1 Inhibition = 97.0 % Inhibition of TSSK1 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Testis-specific serine/threonine-protein kinase 2 Inhibition = 32.0 % Inhibition of TSSK2 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Serine/threonine-protein kinase PIM2 Inhibition = 21.0 % Inhibition of PIM2 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
MAP/microtubule affinity-regulating kinase 2 Inhibition = 60.0 % Inhibition of MARK2 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Serine/threonine-protein kinase MARK1 Inhibition = 99.0 % Inhibition of MARK1 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
BR serine/threonine-protein kinase 1 Inhibition = 16.0 % Inhibition of BRSK1 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
BR serine/threonine-protein kinase 2 Inhibition = 0.0 % Inhibition of BRSK2 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
MAP kinase-activated protein kinase 5 Inhibition = 8.0 % Inhibition of PRAK (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
MAP kinase ERK1 Inhibition = 9.0 % Inhibition of MAPK3 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
MAP kinase ERK2 Inhibition = 6.0 % Inhibition of MAPK2 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Unchecked Inhibition = 20.0 % Inhibition of DCAMK (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
CaM kinase II delta Inhibition = 17.0 % Inhibition of CAMK2gamma (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
CaM kinase II beta Inhibition = 29.0 % Inhibition of CAMK2beta (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Unchecked Inhibition = 17.0 % Inhibition of CAMK2 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
CaM kinase IV Inhibition = 14.0 % Inhibition of CAMK4 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Protein kinase C mu Inhibition = 72.0 % Inhibition of PKD1 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Rho-associated protein kinase 2 Inhibition = 98.0 % Inhibition of ROCK2 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Unchecked Inhibition = 98.0 % Inhibition of PKGbeta (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Unchecked Inhibition = 99.0 % Inhibition of PKGalpha (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Ribosomal protein S6 kinase 1 Inhibition = 98.0 % Inhibition of p70S6K (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Protein kinase C zeta Inhibition = 0.0 % Inhibition of PKCzeta (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Protein kinase C theta Inhibition = 75.0 % Inhibition of PKCtheta (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Protein kinase C delta Inhibition = 75.0 % Inhibition of PKCdelta (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Protein kinase C epsilon Inhibition = 64.0 % Inhibition of PKCepsilon (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Protein kinase C eta Inhibition = 71.0 % Inhibition of PKCeta (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Protein kinase C gamma Inhibition = 86.0 % Inhibition of PKCgamma (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Protein kinase C beta Inhibition = 60.0 % Inhibition of PKCbeta-2 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Protein kinase C beta Inhibition = 76.0 % Inhibition of PKCbeta-1 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Protein kinase C alpha Inhibition = 78.0 % Inhibition of PKCalpha (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Serine/threonine-protein kinase Sgk2 Inhibition = 59.0 % Inhibition of SGK2 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Serine/threonine-protein kinase Sgk3 Inhibition = 94.0 % Inhibition of SGK3 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Serine/threonine-protein kinase Sgk1 Inhibition = 64.0 % Inhibition of SGK1 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Ribosomal protein S6 kinase alpha 4 Inhibition = 100.0 % Inhibition of MSK2 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Ribosomal protein S6 kinase alpha 2 Inhibition = 91.0 % Inhibition of RSK3 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Ribosomal protein S6 kinase alpha 3 Inhibition = 94.0 % Inhibition of RSK2 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Serine/threonine-protein kinase AKT3 Inhibition = 101.0 % Inhibition of AKT3 (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Unchecked IC50 = 31.0 nM Inhibition of PKA (unknown origin) using LRRASLG as substrate after 1 hr by fluorescence assay CHEMBL2417369
Serine/threonine-protein kinase Aurora-A Inhibition = 64.0 % Inhibition of AURA (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Casein kinase I delta Inhibition = 15.0 % Inhibition of CK1delta (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Tyrosine-protein kinase SRC Inhibition = 64.0 % Inhibition of SRC (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Hepatocyte growth factor receptor Inhibition = 6.0 % Inhibition of MET (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Tyrosine-protein kinase LCK Inhibition = 60.0 % Inhibition of LCK (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Tyrosine-protein kinase Lyn Inhibition = 50.0 % Inhibition of LYN (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Tyrosine-protein kinase FYN Inhibition = 28.0 % Inhibition of FYN (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369
Tyrosine-protein kinase ABL Inhibition = 16.0 % Inhibition of ABL (unknown origin) at 30 uM by microfluidic mobility shift assay relative to control CHEMBL2417369