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Compound Detail

CHEMBL58001

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CC(=N)Nc1cccc(C(=O)NNC(=O)CC(CC(=O)O)c2ccc(Br)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL58001
Phase Preclinical
Structure Type MOL
InChI Key XDIIMDGWKHNAIQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

461.3
MW (Da)
3.27
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 C20H21BrN4O4
MW 461.32
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.95

Activity Summary

IC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-3 IC50 = 40.0 nM 7.4 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
11384239 10.1021/jm0004953 Integrin alpha-IIb/beta-3 1

Data from ChEMBL 36 via Core Engine