Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.003642 2
Target name Tax id
MAP kinase p38 delta
Cyclin-dependent kinase 2/cyclin A
MAP kinase signal-integrating kinase 2
AMP-activated protein kinase
AMPK
Mitogen-activated protein kinase 15
MAP kinase p38 alpha
Ribosomal protein S6 kinase alpha 1
Protein kinase C alpha
Serine/threonine-protein kinase Aurora-B
Protein kinase N2
MAP kinase p38 gamma
Dual specificity mitogen-activated protein kinase kinase 1
Serine/threonine-protein kinase AKT
Serine/threonine-protein kinase PLK1
PDZ-binding kinase
MAP kinase-activated protein kinase 2
c-Jun N-terminal kinase
JNK
cAMP-dependent protein kinase (PKA)
Serine/threonine-protein kinase EEF2K
Casein kinase I
Myosin light chain kinase
smooth muscle
MAP kinase ERK2
Serine/threonine-protein kinase NEK6
Serine/threonine-protein kinase Sgk1
Casein kinase II
Ribosomal protein S6 kinase alpha 5
MAP kinase-interacting serine/threonine-protein kinase MNK1
Inhibitor of nuclear factor kappa B kinase beta subunit
Serine/threonine-protein kinase NEK7
MAP kinase-activated protein kinase 3
Tyrosine-protein kinase LCK
Glycogen synthase kinase-3 beta
3-phosphoinositide dependent protein kinase-1
MAP kinase-activated protein kinase 5
Tyrosine-protein kinase CSK
Rho-associated protein kinase 2
Serine/threonine-protein kinase c-TAK1
Protein kinase C mu
Serine/threonine-protein kinase AKT2
MAP kinase p38 beta
Dual-specificity tyrosine-phosphorylation regulated kinase 1A
Serine/threonine-protein kinase PIM2
Serine/threonine-protein kinase SRPK1
Ribosomal protein S6 kinase (P70S6K)
Tyrosine-protein kinase SRC
c-Jun N-terminal kinase 3
Serine/threonine-protein kinase Chk1
Serine/threonine-protein kinase Chk2
cAMP-dependent protein kinase alpha-catalytic subunit
Serine/threonine-protein kinase MST2
Serine/threonine-protein kinase NEK2
1330.538
Chemical Representations
InChI InChI=1S/C52H95N31O11/c53-37-33-39(75-24-74-37)83(25-76-33)46-35(86)34(85)36(94-46)45(93)67-17-3-1-2-16-32(84)77-27(11-5-19-69-48(57)58)40(88)79-29(13-7-21-71-50(61)62)42(90)81-31(15-9-23-73-52(65)66)44(92)82-30(14-8-22-72-51(63)64)43(91)80-28(12-6-20-70-49(59)60)41(89)78-26(38(54)87)10-4-18-68-47(55)56/h24-31,34-36,46,85-86H,1-23H2,(H2,54,87)(H,67,93)(H,77,84)(H,78,89)(H,79,88)(H,80,91)(H,81,90)(H,82,92)(H2,53,74,75)(H4,55,56,68)(H4,57,58,69)(H4,59,60,70)(H4,61,62,71)(H4,63,64,72)(H4,65,66,73)/t26-,27-,28-,29-,30-,31-,34+,35-,36+,46-/m1/s1
InChI Key ORTCEQUUKXOFAE-IAUCWQFXSA-N
SMILES N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
Molecular Formula C52H95N31O11
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
 No Image Available
Match
Calculated Properties
logP -9.322 Computed by RDKit
Heavy Atom Count 94 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 22 Computed by RDKit
Hydrogen Bond Donor Count 29 Computed by RDKit
Rotatable Bond Count 44 Computed by RDKit
Topological Polar Surface Area 737.500 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
MAP kinase p38 beta Activity = 85.0 % Percent residual activity, relative to control, of SAPK2b/p38ss2 at 1 uM concentration of inhibitor in presence of 20 uM ATP CHEMBL1137240
Tyrosine-protein kinase LCK Activity = 70.0 % Percent residual activity, relative to control, of Lck at 1uM concentration of inhibitor in presence of 50uM ATP CHEMBL1137240
MAP kinase p38 alpha Activity = 79.0 % Percent residual activity, relative to control, of SAPK2a/p38 at 1 uM concentration of inhibitor in presence of 50 uM ATP CHEMBL1137240
Glycogen synthase kinase-3 beta Activity = 56.0 % Percent residual activity, relative to control, of GSK3 beta at 1uM concentration of inhibitor in presence of 5uM ATP CHEMBL1137240
Myosin light chain kinase, smooth muscle Activity = 72.0 % Percent residual activity, relative to control, of smMLCK at 1uM concentration of inhibitor in presence of 50uM ATP CHEMBL1137240
Serine/threonine-protein kinase MST2 Activity = 77.0 % Percent residual activity, relative to control, of MST2 at 1 uM concentration of inhibitor in presence of 20 uM ATP CHEMBL1137240
Tyrosine-protein kinase SRC Activity = 84.0 % Percent residual activity, relative to control, of Src at 1 uM concentration of inhibitor in presence of 50 uM ATP CHEMBL1137240
Serine/threonine-protein kinase Chk2 Activity = 14.0 % Percent residual activity, relative to control, of CHK2 at 1uM concentration of inhibitor in presence of 20uM ATP CHEMBL1137240
3-phosphoinositide dependent protein kinase-1 Activity = 62.0 % Percent residual activity, relative to control, of PDK1 at 1 uM concentration of inhibitor in presence of 20 uM ATP CHEMBL1137240
Serine/threonine-protein kinase AKT2 Activity = 3.0 % Percent residual activity, relative to control, of PKB beta at 1uM concentration of inhibitor in presence of 50uM ATP CHEMBL1137240
Serine/threonine-protein kinase Aurora-B Activity = 103.0 % Percent residual activity, relative to control, of Aurora-B at 1 uM concentration of inhibitor in presence of 20 uM ATP CHEMBL1137240
Protein kinase N2 Activity = 2.0 % Percent residual activity, relative to control, of PRK2 at 1 uM concentration of inhibitor in presence of 5 uM ATP CHEMBL1137240
Tyrosine-protein kinase CSK Activity = 48.0 % Percent residual activity, relative to control, of CSK at 1 uM concentration of inhibitor in presence of 20 uM ATP CHEMBL1137240
Ribosomal protein S6 kinase alpha 5 Activity = 2.0 % Percent residual activity, relative to control, of MSK1 at 1 uM concentration of inhibitor in presence of 20 uM ATP CHEMBL1137240
Serine/threonine-protein kinase PLK1 Activity = 81.0 % Percent residual activity, relative to control, of PLK1 at 1 uM concentration of inhibitor in presence of 5 uM ATP CHEMBL1137240
Ribosomal protein S6 kinase alpha 1 Activity = 28.0 % Percent residual activity, relative to control, of MAPKAP-K1a/Rsk1 at 1 uM concentration of inhibitor in presence of 50 uM ATP CHEMBL1137240
Unchecked Activity = 15.0 % Percent residual activity, relative to control, of CAMK-1 at 1 uM concentration of inhibitor in presence of 50 uM ATP CHEMBL1137240
MAP kinase ERK2 Activity = 100.0 % Percent residual activity, relative to control, of MAPK2/ERK2 at 1 uM concentration of inhibitor in presence of 50 uM ATP CHEMBL1137240
MAP kinase p38 delta Activity = 107.0 % Percent residual activity, relative to control, of SAPK4/p38 delta at 1 uM concentration of inhibitor in presence of 5 uM ATP CHEMBL1137240
MAP kinase-activated protein kinase 2 Activity = 85.0 % Percent residual activity, relative to control, of MAPKAP-K2 at 1 uM concentration of inhibitor in presence of 20 uM ATP CHEMBL1137240
MAP kinase-activated protein kinase 5 Activity = 89.0 % Percent residual activity, relative to control, of PRAK at 1uM concentration of inhibitor in presence of 20uM ATP CHEMBL1137240
Rho-associated protein kinase 2 Activity = 0.0 % Percent residual activity, relative to control, of ROCK-II at 1 uM concentration of inhibitor in presence of 20 uM ATP CHEMBL1137240
c-Jun N-terminal kinase 3 Activity = 91.0 % Percent residual activity, relative to control, of JNK3 at 1uM concentration of inhibitor in presence of 50uM ATP CHEMBL1137240
Serine/threonine-protein kinase AKT Activity = 2.0 % Percent residual activity, relative to control, of PKB alpha (no ph) at 1 uM concentration of inhibitor in presence of 5 uM ATP CHEMBL1137240
Protein kinase C alpha Activity = 31.0 % Percent residual activity, relative to control, of PKC alpha at 1uM concentration of inhibitor in presence of 20uM ATP CHEMBL1137240
Cyclin-dependent kinase 2/cyclin A Activity = 88.0 % Percent residual activity, relative to control, of CDK2 (with cyclin A) at 1 uM concentration of inhibitor in presence of 20 uM ATP CHEMBL1137240
Unchecked Activity = 12.0 % Percent residual activity, relative to control, of MAPKAP-K1b/Rsk2 at 1 uM concentration of inhibitor in presence of 50 uM ATP CHEMBL1137240
cAMP-dependent protein kinase alpha-catalytic subunit IC50 = 8.3 nM Inhibitory potency towards human cAPK C alpha in the presence of 100 uM ATP and 30 uM TAMRA-kemptide CHEMBL1137240
cAMP-dependent protein kinase alpha-catalytic subunit IC50 = 109.0 nM Inhibitory potency towards human cAPK C alpha in the presence of 100 uM ATP and 30 uM TAMRA-kemptide CHEMBL1137240
Dual-specificity tyrosine-phosphorylation regulated kinase 1A Activity = 72.0 % Percent residual activity, relative to control, of DYRK1a at 1 uM concentration of inhibitor in presence of 50 uM ATP CHEMBL1137240
Serine/threonine-protein kinase Sgk1 Activity = 16.0 % Percent residual activity, relative to control, of SGK at 1 uM concentration of inhibitor in presence of 20 uM ATP CHEMBL1137240
Serine/threonine-protein kinase Chk1 Activity = 16.0 % Percent residual activity, relative to control, of CHK1 at 1 uM concentration of inhibitor in presence of 20 uM ATP CHEMBL1137240
MAP kinase p38 gamma Activity = 111.0 % Percent residual activity, relative to control, of SAPK3/p38 gamma at 1 uM concentration of inhibitor in presence of 5 uM ATP CHEMBL1137240
Serine/threonine-protein kinase EEF2K Activity = 92.0 % Percent residual activity, relative to control, of EF2K at 1 uM concentration of inhibitor in presence of 5 uM ATP CHEMBL1137240
Serine/threonine-protein kinase NEK2 Activity = 82.0 % Percent residual activity, relative to control, of NEK2a at 1 uM concentration of inhibitor in presence of 50 uM ATP CHEMBL1137240
MAP kinase signal-integrating kinase 2 Activity = 99.0 % Percent residual activity, relative to control, of MNK2 at 1 uM concentration of inhibitor in presence of 50 uM ATP CHEMBL1137240
Serine/threonine-protein kinase NEK6 Activity = 94.0 % Percent residual activity, relative to control, of NEK6 at 1 uM concentration of inhibitor in presence of 50 uM ATP CHEMBL1137240
Serine/threonine-protein kinase PIM2 Activity = 38.0 % Percent residual activity, relative to control, of PIM2 at 1uM concentration of inhibitor in presence of 5uM ATP CHEMBL1137240
Serine/threonine-protein kinase c-TAK1 Activity = 40.0 % Percent residual activity, relative to control, of MARK3 at 1uM concentration of inhibitor in presence of 5uM ATP CHEMBL1137240
PDZ-binding kinase Activity = 88.0 % Percent residual activity, relative to control, of PBK at 1uM concentration of inhibitor in presence of 50uM ATP CHEMBL1137240
Serine/threonine-protein kinase SRPK1 Activity = 100.0 % Percent residual activity, relative to control, of SRPK1 at 1 uM concentration of inhibitor in presence of 50 uM ATP CHEMBL1137240
Casein kinase II Activity = 104.0 % Percent residual activity, relative to control, of CK2 at 1 uM concentration of inhibitor in presence of 5 uM ATP CHEMBL1137240
Ribosomal protein S6 kinase (P70S6K) Activity = 7.0 % Percent residual activity, relative to control, of P70S6K at 1 uM concentration of inhibitor in presence of 20 uM ATP CHEMBL1137240
AMP-activated protein kinase, AMPK Activity = 48.0 % Percent residual activity, relative to control, of AMPK at 1 uM concentration of inhibitor in presence of 50 uM ATP CHEMBL1137240
cAMP-dependent protein kinase (PKA) Activity = 11.0 % Percent residual activity, relative to control, of PKA/cAPK at 1 uM concentration of inhibitor in presence of 20 uM ATP CHEMBL1137240
Inhibitor of nuclear factor kappa B kinase beta subunit Activity = 94.0 % Percent residual activity, relative to control, of IKK beta at 1 uM concentration of inhibitor in presence of 5 uM ATP CHEMBL1137240
Casein kinase I Activity = 106.0 % Percent residual activity, relative to control, of CK1 at 1 uM concentration of inhibitor in presence of 20 uM ATP CHEMBL1137240
Mitogen-activated protein kinase 15 Activity = 50.0 % Percent residual activity, relative to control, of ERK8 at 1 uM concentration of inhibitor in presence of 5 uM ATP CHEMBL1137240
c-Jun N-terminal kinase, JNK Activity = 70.0 % Percent residual activity, relative to control, of JNK/SAPK1c at 1 uM concentration of inhibitor in presence of 20 uM ATP CHEMBL1137240
MAP kinase-activated protein kinase 3 Activity = 67.0 % Percent residual activity, relative to control, of MAPKAP-K3 at 1 uM concentration of inhibitor in presence of 20 uM ATP CHEMBL1137240
Dual specificity mitogen-activated protein kinase kinase 1 Activity = 77.0 % Percent residual activity, relative to control, of MKK1 at 1 uM concentration of inhibitor in presence of 5 uM ATP CHEMBL1137240
MAP kinase-interacting serine/threonine-protein kinase MNK1 Activity = 102.0 % Percent residual activity, relative to control, of MNK1 at 1 uM concentration of inhibitor in presence of 50 uM ATP CHEMBL1137240
Serine/threonine-protein kinase NEK7 Activity = 58.0 % Percent residual activity, relative to control, of NEK7 at 1 uM concentration of inhibitor in presence of 20 uM ATP CHEMBL1137240
Protein kinase C mu Activity = 54.0 % Percent residual activity, relative to control, of PKD1 at 1 uM concentration of inhibitor in presence of 50 uM ATP CHEMBL1137240
Unchecked Kd = 0.25 nM Displacement of fluorescent-ARC-1063 from recombinant bovine PKAc by luminescence intensity assay CHEMBL2021921
Unchecked IC50 = 758.58 nM Displacement of fluorescent-ARC-1063 from recombinant bovine PKAc by luminescence intensity assay CHEMBL2021921
Rho-associated protein kinase 2 Kd = 1.5 nM Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay CHEMBL2021921
Rho-associated protein kinase 2 IC50 = 251.19 nM Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay CHEMBL2021921
Unchecked Selectivity Index = 0.17 Selectivity ratio of Kd for His6-tagged recombinant human ROCK2 to Kd for recombinant bovine PKAc CHEMBL2021921