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

CHEMBL114718

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
O=C(Cc1ccc(-c2cccc(F)c2)cc1)Nc1cc(C2CC2)[nH]n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114718
Phase Preclinical
Structure Type MOL
InChI Key ZODJDUZBNLTRCH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
4.27
ALogP
2
HBA
2
HBD
57.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18FN3O
MW 335.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.54

Activity Summary

IC50 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 8.4 8.4 4.0 1
A2780
CHEMBL614004
 IC50 6.74 6.74 182.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin A IC50 = 4.0 nM 8.4 In vitro inhibitory concentration against cyclin-dependent kinase 2-cyclin A com... 15189033
A2780 IC50 = 182.0 nM 6.74 Antiproliferative activity against human A2780 cells 15189033

Literature References

PubMed DOI Target Context # Activities
15189033 10.1021/jm031145u Cyclin-dependent kinase 2/cyclin A 1
15189033 10.1021/jm031145u A2780 1

Data from ChEMBL 36 via Core Engine