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Compound Detail

CHEMBL212315

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CCOc1ccc(/N=C2/S/C(=C\c3ccc(N(C)C)cc3)C(=O)N2CC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL212315
Phase Preclinical
Structure Type MOL
InChI Key CKWRBIRUEPSFAA-PKEPYMRNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
4.78
ALogP
5
HBA
0
HBD
45.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N3O2S
MW 395.53
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.78

Activity Summary

IC50 1 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 7.62 7.62 24.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-3 IC50 = 24.0 nM 7.62 Inhibition of [125I]echistatin binding to integrin alphaVbeta3 receptor 16854058

Literature References

PubMed DOI Target Context # Activities
16854058 10.1021/jm051296s HEY 2
16854058 10.1021/jm051296s MCF7 2
16854058 10.1021/jm051296s MDA-MB-435 2
16854058 10.1021/jm051296s Integrin alpha-V/beta-3 1
16854058 10.1021/jm051296s NCI-H1975 1
16854058 10.1021/jm051296s NIH3T3 1

Data from ChEMBL 36 via Core Engine