Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001156 7
Target name Tax id
Ribosomal protein S6 kinase alpha 3 9606.0
Cyclin-dependent kinase-like 1 9606.0
CaM kinase II gamma 9606.0
Serine/threonine-protein kinase 16 9606.0
Cyclin-dependent kinase 2 9606.0
Serine/threonine-protein kinase 17A 9606.0
Dual specificty protein kinase CLK1 9606.0
Casein kinase I gamma 2 9606.0
Dual specificity protein kinase CLK3 9606.0
Serine/threonine-protein kinase PIM3 9606.0
Tyrosine-protein kinase JAK1 9606.0
Serine/threonine-protein kinase PLK1 9606.0
TRAF2- and NCK-interacting kinase 9606.0
PDZ-binding kinase 9606.0
Mitogen-activated protein kinase kinase kinase 5 9606.0
CaM kinase II alpha 9606.0
Cyclin-dependent kinase 6 9606.0
Casein kinase I gamma 1 9606.0
Casein kinase I isoform gamma-3 9606.0
Dual specificity protein kinase CLK2 9606.0
Serine/threonine-protein kinase MST1 9606.0
Serine/threonine-protein kinase VRK1 9606.0
Death-associated protein kinase 3 9606.0
CaM kinase II beta 9606.0
Dual specificity mitogen-activated protein kinase kinase 2 9606.0
AMP-activated protein kinase 9606.0
alpha-2 subunit 9606.0
Serine/threonine-protein kinase PAK7 9606.0
Serine/threonine-protein kinase RIO2 9606.0
CaM-kinase kinase beta 9606.0
Serine/threonine-protein kinase VRK2 9606.0
Serine/threonine-protein kinase PCTAIRE-1 9606.0
Serine/threonine-protein kinase 10 9606.0
CaM kinase I delta 9606.0
Glycogen synthase kinase-3 beta 9606.0
Cyclin-dependent kinase 1/cyclin B 9606.0
Serine/threonine-protein kinase PAK 4 9606.0
Serine/threonine-protein kinase PIM1 9606.0
3-phosphoinositide dependent protein kinase-1 9606.0
CaM kinase I gamma 9606.0
Dual specificity mitogen-activated protein kinase kinase 6 9606.0
CaM kinase II delta 9606.0
Serine/threonine-protein kinase MST4 9606.0
Cyclin-dependent kinase 1 9606.0
Serine/threonine-protein kinase 38 9606.0
Myotonin-protein kinase 9606.0
Serine/threonine-protein kinase OSR1 9606.0
Serine/threonine-protein kinase 2 9606.0
MAP kinase ERK1 9606.0
Serine/threonine-protein kinase PIM2 9606.0
MAP kinase p38 beta 9606.0
CaM kinase IV 9606.0
Serine/threonine-protein kinase 25 9606.0
Mitogen-activated protein kinase 6 9606.0
Inactive serine/threonine-protein kinase VRK3 9606.0
Serine/threonine-protein kinase PAK6 9606.0
Serine/threonine-protein kinase NEK2 9606.0
Serine/threonine-protein kinase Chk2 9606.0
cAMP-dependent protein kinase alpha-catalytic subunit 9606.0
Serine/threonine-protein kinase NEK6 9606.0
Serine/threonine-protein kinase PLK4 9606.0
356.430
Chemical Representations
InChI InChI=1S/C18H24N6O2/c1-12(2)24-11-21-15-16(20-10-13-6-3-4-7-14(13)26)22-18(23-17(15)24)19-8-5-9-25/h3-4,6-7,11-12,25-26H,5,8-10H2,1-2H3,(H2,19,20,22,23)
InChI Key HFIXLXXNEZMSGH-UHFFFAOYSA-N
SMILES CC(C)n1cnc2c(NCc3ccccc3O)nc(NCCCO)nc21
Molecular Formula C18H24N6O2
Functional Fragments
Base Ribose Phosphate
Base Structure
Unmatch
No Image Available
Match
Calculated Properties
logP 2.519 Computed by RDKit
Heavy Atom Count 26 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 8 Computed by RDKit
Hydrogen Bond Donor Count 4 Computed by RDKit
Rotatable Bond Count 8 Computed by RDKit
Topological Polar Surface Area 108.120 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Cyclin-dependent kinase 1/cyclin B IC50 = 100.0 nM Inhibition of recombinant Cyclin-dependent kinase 1-cyclin B CHEMBL1134966
MCF7 IC50 = 12400.0 nM In vitro cytotoxic effect on MCF-7 cancer cell line CHEMBL1134966
K562 IC50 = 24000.0 nM In vitro cytotoxic effect on K562 cancer cell line CHEMBL1134966
CCRF-CEM IC50 = 10700.0 nM In vitro cytotoxic effect on CEM cancer cell line CHEMBL1134966
HOS IC50 = 17200.0 nM In vitro cytotoxic effect on HOS cancer cell line CHEMBL1134966
G-361 IC50 = 13300.0 nM In vitro cytotoxic effect on G361 cancer cell line CHEMBL1134966
Cyclin-dependent kinase 1 IC50 = 100.0 nM Inhibition of Cdk1 CHEMBL1145498
Cyclin-dependent kinase 2 IC50 = 80.0 nM Inhibition of Cdk2 CHEMBL1145498
BJ Activity = 85.0 % Cytotoxicity against human BJ cells assessed as cell viability at 30 uM after 72 hrs by fluorescence assay relative to control CHEMBL3421618
Unchecked Activity = 61.1 % Leshmanicidal activity against promastigote stage of Leishmania turanica MRHO/MN/08/BZ18 at 30 uM after 72 hrs by alamar blue staining-based fluorescence assay relative to control CHEMBL3421618
Unchecked Inhibition = 10.5 % Inhibition of Leishmania CRK3/CYC6 using histone H1/[gamma33-P]ATP as substrate at 30 uM after 30 mins relative to control CHEMBL3421618
AMP-activated protein kinase, alpha-2 subunit Thermal melting change = 0.2 degrees C Delta TM value showing the stabilisation of AMPKA2 produced by compound binding CHEMBL1145498
CaM kinase I delta Thermal melting change = 0.0 degrees C Delta TM value showing the stabilisation of CAMK1D produced by compound binding CHEMBL1145498
CaM kinase I gamma Thermal melting change = 0.1 degrees C Delta TM value showing the stabilisation of CAMK1G produced by compound binding CHEMBL1145498
CaM kinase II alpha Thermal melting change = 0.0 degrees C Delta TM value showing the stabilisation of CAMK2A produced by compound binding CHEMBL1145498
CaM kinase II beta Thermal melting change = 0.3 degrees C Delta TM value showing the stabilisation of CAMK2B produced by compound binding CHEMBL1145498
CaM kinase II delta Thermal melting change = -0.1 degrees C Delta TM value showing the stabilisation of CAMK2D produced by compound binding CHEMBL1145498
CaM kinase II gamma Thermal melting change = 0.1 degrees C Delta TM value showing the stabilisation of CAMK2G produced by compound binding CHEMBL1145498
CaM kinase IV Thermal melting change = 0.1 degrees C Delta TM value showing the stabilisation of CAMK4 produced by compound binding CHEMBL1145498
CaM-kinase kinase beta Thermal melting change = 0.2 degrees C Delta TM value showing the stabilisation of CAMKK2 produced by compound binding CHEMBL1145498
Cyclin-dependent kinase 2 Thermal melting change = 1.2 degrees C Delta TM value showing the stabilisation of CDK2 produced by compound binding CHEMBL1145498
Cyclin-dependent kinase 6 Thermal melting change = 0.0 degrees C Delta TM value showing the stabilisation of CDK6 produced by compound binding CHEMBL1145498
Cyclin-dependent kinase-like 1 Thermal melting change = 0.1 degrees C Delta TM value showing the stabilisation of CDKL1 produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase Chk2 Thermal melting change = -0.4 degrees C Delta TM value showing the stabilisation of CHEK2 produced by compound binding CHEMBL1145498
Dual specificty protein kinase CLK1 Thermal melting change = 0.9 degrees C Delta TM value showing the stabilisation of CLK1 produced by compound binding CHEMBL1145498
Dual specificity protein kinase CLK2 Thermal melting change = 1.0 degrees C Delta TM value showing the stabilisation of CLK2 produced by compound binding CHEMBL1145498
Dual specificity protein kinase CLK3 Thermal melting change = 0.1 degrees C Delta TM value showing the stabilisation of CLK3 produced by compound binding CHEMBL1145498
Casein kinase I gamma 1 Thermal melting change = 0.5 degrees C Delta TM value showing the stabilisation of CK1G1 produced by compound binding CHEMBL1145498
Casein kinase I gamma 2 Thermal melting change = 0.7 degrees C Delta TM value showing the stabilisation of CK1G2 produced by compound binding CHEMBL1145498
Casein kinase I isoform gamma-3 Thermal melting change = 0.5 degrees C Delta TM value showing the stabilisation of CK1G3 produced by compound binding CHEMBL1145498
Death-associated protein kinase 3 Thermal melting change = 0.2 degrees C Delta TM value showing the stabilisation of DAPK3 produced by compound binding CHEMBL1145498
Myotonin-protein kinase Thermal melting change = 0.0 degrees C Delta TM value showing the stabilisation of DMPK1 produced by compound binding CHEMBL1145498
Glycogen synthase kinase-3 beta Thermal melting change = 0.3 degrees C Delta TM value showing the stabilisation of GSK3B produced by compound binding CHEMBL1145498
Tyrosine-protein kinase JAK1 Thermal melting change = 0.8 degrees C Delta TM value showing the stabilisation of JAK1~B produced by compound binding CHEMBL1145498
Dual specificity mitogen-activated protein kinase kinase 2 Thermal melting change = -0.2 degrees C Delta TM value showing the stabilisation of MEK2 produced by compound binding CHEMBL1145498
Dual specificity mitogen-activated protein kinase kinase 6 Thermal melting change = 0.1 degrees C Delta TM value showing the stabilisation of MAP2K6 produced by compound binding CHEMBL1145498
Mitogen-activated protein kinase kinase kinase 5 Thermal melting change = 1.0 degrees C Delta TM value showing the stabilisation of ASK1 produced by compound binding CHEMBL1145498
MAP kinase p38 beta Thermal melting change = 0.1 degrees C Delta TM value showing the stabilisation of p38beta produced by compound binding CHEMBL1145498
MAP kinase ERK1 Thermal melting change = 0.4 degrees C Delta TM value showing the stabilisation of ERK1 produced by compound binding CHEMBL1145498
Mitogen-activated protein kinase 6 Thermal melting change = 0.0 degrees C Delta TM value showing the stabilisation of ERK3 produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase MST4 Thermal melting change = 0.4 degrees C Delta TM value showing the stabilisation of MST4(1) produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase NEK2 Thermal melting change = 0.3 degrees C Delta TM value showing the stabilisation of NEK2 produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase NEK6 Thermal melting change = 0.0 degrees C Delta TM value showing the stabilisation of NEK6 produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase OSR1 Thermal melting change = 0.3 degrees C Delta TM value showing the stabilisation of OSR1 produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase PAK 4 Thermal melting change = 0.5 degrees C Delta TM value showing the stabilisation of PAK4 produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase PAK7 Thermal melting change = 0.2 degrees C Delta TM value showing the stabilisation of PAK5 produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase PAK6 Thermal melting change = 0.3 degrees C Delta TM value showing the stabilisation of PAK6 produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase PCTAIRE-1 Thermal melting change = -0.2 degrees C Delta TM value showing the stabilisation of PCTK1 produced by compound binding CHEMBL1145498
3-phosphoinositide dependent protein kinase-1 Thermal melting change = 0.1 degrees C Delta TM value showing the stabilisation of PDK1 produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase PIM1 Thermal melting change = -1.3 degrees C Delta TM value showing the stabilisation of PIM1 produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase PIM2 Thermal melting change = 0.1 degrees C Delta TM value showing the stabilisation of PIM2 produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase PIM3 Thermal melting change = 0.4 degrees C Delta TM value showing the stabilisation of PIM3 produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase PLK1 Thermal melting change = 0.5 degrees C Delta TM value showing the stabilisation of PLK1 produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase PLK4 Thermal melting change = 0.1 degrees C Delta TM value showing the stabilisation of PLK4 produced by compound binding CHEMBL1145498
cAMP-dependent protein kinase alpha-catalytic subunit Thermal melting change = 0.2 degrees C Delta TM value showing the stabilisation of PRKACA produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase RIO2 Thermal melting change = -0.1 degrees C Delta TM value showing the stabilisation of RIOK2 produced by compound binding CHEMBL1145498
Ribosomal protein S6 kinase alpha 3 Thermal melting change = 0.9 degrees C Delta TM value showing the stabilisation of RSK2a produced by compound binding CHEMBL1145498
Ribosomal protein S6 kinase alpha 3 Thermal melting change = 0.7 degrees C Delta TM value showing the stabilisation of RSK2b produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase 2 Thermal melting change = 0.0 degrees C Delta TM value showing the stabilisation of SLK produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase 10 Thermal melting change = 0.5 degrees C Delta TM value showing the stabilisation of LOK produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase 16 Thermal melting change = 1.2 degrees C Delta TM value showing the stabilisation of MPSK1 produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase 17A Thermal melting change = 0.0 degrees C Delta TM value showing the stabilisation of DRAK1 produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase 38 Thermal melting change = 0.3 degrees C Delta TM value showing the stabilisation of NDR1 produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase MST4 Thermal melting change = 0.3 degrees C Delta TM value showing the stabilisation of MST4 (2) produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase MST1 Thermal melting change = 0.3 degrees C Delta TM value showing the stabilisation of MST1 produced by compound binding CHEMBL1145498
TRAF2- and NCK-interacting kinase Thermal melting change = 0.0 degrees C Delta TM value showing the stabilisation of TNIK produced by compound binding CHEMBL1145498
PDZ-binding kinase Thermal melting change = 0.7 degrees C Delta TM value showing the stabilisation of PBK produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase VRK1 Thermal melting change = 0.0 degrees C Delta TM value showing the stabilisation of VRK1 produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase VRK2 Thermal melting change = 0.6 degrees C Delta TM value showing the stabilisation of VRK2 produced by compound binding CHEMBL1145498
Inactive serine/threonine-protein kinase VRK3 Thermal melting change = 0.1 degrees C Delta TM value showing the stabilisation of VRK3 produced by compound binding CHEMBL1145498
Serine/threonine-protein kinase 25 Thermal melting change = 0.3 degrees C Delta TM value showing the stabilisation of YSK1 produced by compound binding CHEMBL1145498