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Compound Detail

CHEMBL179583

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NC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccc(Cl)cc4)cc3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179583
Phase Preclinical
Structure Type MOL
InChI Key UXGJAOIJSROTTN-UHFFFAOYSA-N
3
Targets
11
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

363.8
MW (Da)
4.77
ALogP
3
HBA
2
HBD
81.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14ClN3O2
MW 363.80
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.23

Activity Summary

IC50 8 meas. best 7.82
EC50 2 meas. best 5.52
Ki 1 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk2
CHEMBL2527
 IC50 7.82 7.81 15.0 6
Serine/threonine-protein kinase Chk2
CHEMBL2527
 Ki 7.43 7.43 37.0 1
T-cell
CHEMBL614309
 EC50 5.52 5.32 3000.0 2
Unchecked
CHEMBL612545
 IC50 4.92 4.845 12000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk2 IC50 = 15.0 nM 7.82 Inhibition of recombinant human Chk2 kinase 15771432
Serine/threonine-protein kinase Chk2 IC50 = 15.0 nM 7.82 Inhibition of human recombinant Chk2 17937984
Serine/threonine-protein kinase Chk2 IC50 = 15.0 nM 7.82 Inhibition of Chk2 18077363
Serine/threonine-protein kinase Chk2 IC50 = 16.0 nM 7.8 Inhibition of recombinant human Chk2 kinase 15771432
Serine/threonine-protein kinase Chk2 IC50 = 16.0 nM 7.8 Inhibition of chk2 kinase 16442290
Serine/threonine-protein kinase Chk2 IC50 = 16.0 nM 7.8 Inhibition of recombinant human CDS1 using N-terminal biotin-labeled SGLYRSPSMPE... -
Serine/threonine-protein kinase Chk2 Ki = 37.0 nM 7.43 Inhibition of Chk2 18077363
T-cell EC50 = 3000.0 nM 5.52 Effect of gamma irradiation-induced apoptosis in human CD4+ T cells 18077363
T-cell EC50 = 7600.0 nM 5.12 Effect of gamma irradiation-induced apoptosis in human CD8+ T cells 18077363
Unchecked IC50 = 12000.0 nM 4.92 Selectivity for Chk2 over Cdk1/cyclinB 18077363
Unchecked IC50 = 17000.0 nM 4.77 Selectivity for Chk2 over CK1 18077363

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 U2OS 9
- 10.6019/CHEMBL5724696 U2OS 8
- 10.6019/CHEMBL5303304 HEK-293T 5
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
- 10.6019/CHEMBL5303304 Fibroblast 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase Chk2 3
23398362 10.1042/bj20121418 SRSF protein kinase 3 2
23398362 10.1042/bj20121418 Cyclin-dependent kinase 2/cyclin A 2
23398362 10.1042/bj20121418 Casein kinase I isoform gamma-3 2
23398362 10.1042/bj20121418 Casein kinase I isoform delta 2
23398362 10.1042/bj20121418 Calcium/calmodulin-dependent protein kinase type 1D 2
23398362 10.1042/bj20121418 Inhibitor of nuclear factor kappa-B kinase subunit alpha 2
18077363 10.1073/pnas.0708800104 T-cell 2

Data from ChEMBL 36 via Core Engine