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Compound Detail

CHEMBL445340

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CC(C)C1CNC(=O)c2cc(-c3ccnc(N)n3)[nH]c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL445340
Phase Preclinical
Structure Type MOL
InChI Key ZJHFDJUWFUBLEQ-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

271.3
MW (Da)
1.54
ALogP
4
HBA
3
HBD
96.7
PSA (Ų)
0.77
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 C14H17N5O
MW 271.32
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.24

Activity Summary

IC50 8 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cell division cycle 7-related protein kinase
CHEMBL5443
 IC50 9.0 8.43 1.0 3
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.51 7.325 31.0 2
A2780
CHEMBL614004
 IC50 6.4 6.2067 400.0 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 = 1.0 nM 9.0 Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mc... 19115845
Cell division cycle 7-related protein kinase IC50 = 4.0 nM 8.4 Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mc... 19115845
Cell division cycle 7-related protein kinase IC50 = 13.0 nM 7.89 Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mc... 19115845
Cyclin-dependent kinase 9 IC50 = 31.0 nM 7.51 Inhibition of CDK9 19115845
Cyclin-dependent kinase 9 IC50 = 73.0 nM 7.14 Inhibition of CDK9 19115845
A2780 IC50 = 400.0 nM 6.4 Antiproliferative activity against human A2780 cells after 72 hrs by luciferase ... 19115845
A2780 IC50 = 600.0 nM 6.22 Antiproliferative activity against human A2780 cells after 72 hrs by luciferase ... 19115845
A2780 IC50 = 1000.0 nM 6.0 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