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

CHEMBL399253

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
COc1cc2c(cc1OC)-c1n[nH]c(C#Cc3ccc(NC(N)=O)cc3)c1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL399253
Phase Preclinical
Structure Type MOL
InChI Key ORBCNVXMBZBUOS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
2.89
ALogP
4
HBA
3
HBD
102.3
PSA (Ų)
0.48
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 C21H18N4O3
MW 374.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 5.76 5.76 1743.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 1743.0 nM 5.76 Inhibition of Chk1 17827013

Literature References

PubMed DOI Target Context # Activities
17827013 10.1016/j.bmcl.2007.07.102 Serine/threonine-protein kinase Chk1 1

Data from ChEMBL 36 via Core Engine