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Compound Detail

CHEMBL3233258

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Cc1cccc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccccc3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3233258
Phase Preclinical
Structure Type MOL
InChI Key AZJXRTUXACPMAY-QFIPXVFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
4.09
ALogP
5
HBA
3
HBD
100.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N3O4
MW 447.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.86

Activity Summary

IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-3 IC50 = 110.0 nM 6.96 Inhibition of vitronectin binding to human alphavbeta3 integrin receptor after 1... 24654918

Literature References

PubMed DOI Target Context # Activities
24654918 10.1021/jm500092w Integrin alpha-V/beta-3 1
24654918 10.1021/jm500092w Integrin alpha-5/beta-1 1
24654918 10.1021/jm500092w Integrin alpha-IIb/beta-3 1

Data from ChEMBL 36 via Core Engine