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Compound Detail

CHEMBL57850

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

Basic Information

ChEMBL ID CHEMBL57850
Phase Preclinical
Structure Type MOL
InChI Key ORYVBGZLSVZQOS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
1.29
ALogP
4
HBA
7
HBD
169.4
PSA (Ų)
0.22
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19FN6O4
MW 402.39
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.42

Activity Summary

IC50 2 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
Integrin alpha-IIb/beta-3
CHEMBL2093869
 IC50 6.0 6.0 1000.0 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
Integrin alpha-IIb/beta-3 IC50 = 1000.0 nM 6.0 Inhibitory activity against alpha IIb beta 3 integrin 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