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Compound Detail

CHEMBL497995

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Nc1nccc(-c2cc3c([nH]2)C(C2CCC2)CNC3=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL497995
Phase Preclinical
Structure Type MOL
InChI Key RVVCPHMRJJSUNV-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

283.3
MW (Da)
1.68
ALogP
4
HBA
3
HBD
96.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17N5O
MW 283.34
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.21

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cell division cycle 7-related protein kinase
CHEMBL5443
 IC50 8.7 8.32 2.0 3
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.08 7.05 83.0 2
A2780
CHEMBL614004
 IC50 6.7 6.37 200.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cell division cycle 7-related protein kinase IC50 = 2.0 nM 8.7 Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mc... 19115845
Cell division cycle 7-related protein kinase IC50 = 5.0 nM 8.3 Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mc... 19115845
Cell division cycle 7-related protein kinase IC50 = 11.0 nM 7.96 Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mc... 19115845
Cyclin-dependent kinase 9 IC50 = 83.0 nM 7.08 Inhibition of CDK9 19115845
Cyclin-dependent kinase 9 IC50 = 96.0 nM 7.02 Inhibition of CDK9 19115845
A2780 IC50 = 200.0 nM 6.7 Antiproliferative activity against human A2780 cells after 72 hrs by luciferase ... 19115845
A2780 IC50 = 300.0 nM 6.52 Antiproliferative activity against human A2780 cells after 72 hrs by luciferase ... 19115845
A2780 IC50 = 1300.0 nM 5.89 Antiproliferative activity against human A2780 cells after 72 hrs by luciferase ... 19115845

Literature References

PubMed DOI Target Context # Activities
19115845 10.1021/jm800977q Cell division cycle 7-related protein kinase 3
19115845 10.1021/jm800977q A2780 3
19115845 10.1021/jm800977q Cyclin-dependent kinase 9 2

Data from ChEMBL 36 via Core Engine