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Compound Detail

CHEMBL58912

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O=C(O)CC(NC(=O)NNC(=O)CCCCNc1ccccn1)c1ccc(OC(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL58912
Phase Preclinical
Structure Type MOL
InChI Key AZKACDCTOIWOHD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

483.4
MW (Da)
3.11
ALogP
6
HBA
5
HBD
141.7
PSA (Ų)
0.24
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24F3N5O5
MW 483.45
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.32

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-3 IC50 = 130.0 nM 6.89 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

Data from ChEMBL 36 via Core Engine