Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL498200

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Nc1nccc(-c2cc3c([nH]2)C(CCC(F)(F)F)CNC3=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL498200
Phase Preclinical
Structure Type MOL
InChI Key HOLYMSXFIGUWKL-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
10
PK Parameters
6
Publications
0
Known Names

Molecular Properties

325.3
MW (Da)
2.22
ALogP
4
HBA
3
HBD
96.7
PSA (Ų)
0.81
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 C14H14F3N5O
MW 325.29
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.19

Activity Summary

IC50 8 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cell division cycle 7-related protein kinase
CHEMBL5443
 IC50 8.0 7.96 10.0 3
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 6.66 6.53 218.0 2
A2780
CHEMBL614004
 IC50 6.52 6.2733 300.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 1724.04 ng.hr.mL-1 Mus musculus
AUC 552.99 ng.hr.mL-1 Mus musculus
CL 88.33 mL.min-1.kg-1 Mus musculus
CL 8.333 mL.min-1.kg-1 Rattus norvegicus
Cmax 13600.0 nM Mus musculus
Cmax 800.0 nM Mus musculus
F 31.0 % Mus musculus
T1/2 0.9 hr Mus musculus
T1/2 1.7 hr Mus musculus
Tmax 0.33 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cell division cycle 7-related protein kinase IC50 = 10.0 nM 8.0 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
Cell division cycle 7-related protein kinase IC50 = 12.0 nM 7.92 Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mc... 19115845
Cyclin-dependent kinase 9 IC50 = 218.0 nM 6.66 Inhibition of CDK9 19115845
A2780 IC50 = 300.0 nM 6.52 Antiproliferative activity against human A2780 cells after 72 hrs by luciferase ... 19115845
Cyclin-dependent kinase 9 IC50 = 395.0 nM 6.4 Inhibition of CDK9 19115845
A2780 IC50 = 500.0 nM 6.3 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 Mus musculus 10
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
19115845 10.1021/jm800977q Hepatocyte 2
19115845 10.1021/jm800977q No relevant target 1

Data from ChEMBL 36 via Core Engine