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Compound Detail

CHEMBL208637

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CCOc1nc(NC(C)=O)cc(N)c1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL208637
Phase Preclinical
Structure Type MOL
InChI Key DXAJWOOLPAIVJG-UHFFFAOYSA-N
10
Targets
16
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

220.2
MW (Da)
0.89
ALogP
5
HBA
2
HBD
101.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H12N4O2
MW 220.23
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.53

Activity Summary

Ki 12 meas. best 6.72
IC50 3 meas. best 6.12
EC50 1 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 8
CHEMBL2276
 Ki 6.72 6.71 190.0 2
Mitogen-activated protein kinase 9
CHEMBL4179
 Ki 6.4 6.4 398.1 1
c-Jun N-terminal kinase, JNK
CHEMBL2096667
 Ki 6.36 6.36 440.0 1
Mitogen-activated protein kinase 10
CHEMBL2637
 Ki 6.28 6.28 520.0 1
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 6.12 6.1 750.0 2
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 5.96 5.96 1100.0 1
Serine/threonine-protein kinase 17A
CHEMBL4525
 Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase D2
CHEMBL4900
 Ki 5.6 5.6 2500.0 2
Serine/threonine-protein kinase D3
CHEMBL2595
 Ki 5.4 5.4 3981.1 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
 Ki 5.3 5.3 5011.9 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 Ki 5.3 5.3 5011.9 1
c-Jun N-terminal kinase, JNK
CHEMBL2096667
 EC50 5.17 5.17 6800.0 1
Serine/threonine-protein kinase N2
CHEMBL3032
 Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 8 Ki = 190.0 nM 6.72 Inhibition of JNK1-mediated ATF2 phosphorylation 16759099
Mitogen-activated protein kinase 8 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 9 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
c-Jun N-terminal kinase, JNK Ki = 440.0 nM 6.36 Inhibition of cJun phosphorylation in HepG2 cell line 16759099
Mitogen-activated protein kinase 10 Ki = 520.0 nM 6.28 Inhibition of JNK3-mediated ATF2 phosphorylation 16759099
Mitogen-activated protein kinase 8 IC50 = 750.0 nM 6.12 Inhibition of JNK1-mediated ATF2 phosphorylation 16759099
Mitogen-activated protein kinase 8 IC50 = 840.0 nM 6.08 Inhibition of JNK1 16854050
Mitogen-activated protein kinase 9 IC50 = 1100.0 nM 5.96 Inhibition of JNK2-mediated ATF2 phosphorylation 16759099
Serine/threonine-protein kinase D2 Ki = 2500.0 nM 5.6 Inhibition of Pkd2 16759099
Serine/threonine-protein kinase D2 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 17A Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D3 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 2 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
c-Jun N-terminal kinase, JNK EC50 = 6800.0 nM 5.17 Inhibition of cJun phosphorylation in HepG2 cell line 16759099
Serine/threonine-protein kinase N2 Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Literature References

PubMed DOI Target Context # Activities
16759099 10.1021/jm060199b c-Jun N-terminal kinase, JNK 2
16759099 10.1021/jm060199b Mitogen-activated protein kinase 8 2
16759099 10.1021/jm060199b Tyrosine-protein kinase Blk 1
16854050 10.1021/jm060465l Mitogen-activated protein kinase 8 1
16759099 10.1021/jm060199b MAP/microtubule affinity-regulating kinase 3 1
16759099 10.1021/jm060199b Macrophage colony-stimulating factor 1 receptor 1
16759099 10.1021/jm060199b Casein kinase II 1
16759099 10.1021/jm060199b Serine/threonine-protein kinase Chk2 1
16759099 10.1021/jm060199b Serine/threonine-protein kinase Chk1 1
16759099 10.1021/jm060199b Cyclin-dependent kinase 5 1
16759099 10.1021/jm060199b Cyclin-dependent kinase 2 1
16759099 10.1021/jm060199b Activated CDC42 kinase 1 1
16759099 10.1021/jm060199b Cyclin-dependent kinase 1 1
16759099 10.1021/jm060199b Aurora kinase B 1
16759099 10.1021/jm060199b Aurora kinase A 1
16759099 10.1021/jm060199b Tyrosine-protein kinase ABL1 1
16759099 10.1021/jm060199b AMP-activated protein kinase, AMPK 1
16759099 10.1021/jm060199b RAC-gamma serine/threonine-protein kinase 1
16759099 10.1021/jm060199b RAC-beta serine/threonine-protein kinase 1
16759099 10.1021/jm060199b RAC-alpha serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine