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

CHEMBL418307

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
CC(=N)Nc1cccc(C(=O)NNC(=O)CC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418307
Phase Preclinical
Structure Type MOL
InChI Key UBKWNMZGLKKYKI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

451.3
MW (Da)
3.81
ALogP
4
HBA
5
HBD
131.4
PSA (Ų)
0.25
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20Cl2N4O4
MW 451.31
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.97

Activity Summary

IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-3 IC50 = 6.0 nM 8.22 Inhibitory activity against vitronectin receptor (alpha V beta 3) 11384239

Literature References

PubMed DOI Target Context # Activities
11384239 10.1021/jm0004953 No relevant target 1
11384239 10.1021/jm0004953 Integrin alpha-V/beta-3 1

Data from ChEMBL 36 via Core Engine