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

CHEMBL381986

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
C[C@H](C(=O)Nc1cc(C2CC2)n[nH]1)c1ccc(N2CC[C@H](O)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL381986
Phase Preclinical
Structure Type MOL
InChI Key AGRGOPGRMMWYAC-ZBEGNZNMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
2.13
ALogP
4
HBA
3
HBD
98.3
PSA (Ų)
0.77
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 C19H22N4O3
MW 354.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.10

Activity Summary

IC50 2 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 7.57 7.57 27.0 1
A2780
CHEMBL614004
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin A IC50 = 27.0 nM 7.57 Inhibition of CDK2/cyclin A 16616492
A2780 IC50 = 2200.0 nM 5.66 Antiproliferative activity against human A2780 cells 16616492

Literature References

PubMed DOI Target Context # Activities
16616492 10.1016/j.bmcl.2006.03.051 Cyclin-dependent kinase 2/cyclin A 1
16616492 10.1016/j.bmcl.2006.03.051 A2780 1

Data from ChEMBL 36 via Core Engine