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Compound Detail

CHEMBL560272

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Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2ccoc2)C(=O)O)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL560272
Phase Preclinical
Structure Type MOL
InChI Key ODXFIWBNVIYTGK-CQSZACIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
1.37
ALogP
5
HBA
3
HBD
125.7
PSA (Ų)
0.67
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 C17H20N2O6S
MW 380.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.77

Activity Summary

IC50 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V
CHEMBL3660
 IC50 7.5 7.5 32.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V IC50 = 32.0 nM 7.5 Inhibition of fibrinogen binding to alphavbeta3 integrin 19574045

Literature References

PubMed DOI Target Context # Activities
19574045 10.1016/j.bmcl.2009.06.041 Integrin alpha-V 1

Data from ChEMBL 36 via Core Engine