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Compound Detail

CHEMBL183998

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O=C(O)CC(/C=C/CCCCc1ccc2c(n1)NCCC2)c1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL183998
Phase Preclinical
Structure Type MOL
InChI Key QIWASNUYPDMIHL-XVNBXDOJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
5.11
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27FN2O2
MW 382.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.20

Activity Summary

IC50 1 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 8.14 8.14 7.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-3 IC50 = 7.2 nM 8.14 Inhibitory activity against alpha v beta-3 receptor using scintillation proximit... 15369386

Literature References

PubMed DOI Target Context # Activities
15369386 10.1021/jm049874c Integrin alpha-V/beta-3 1

Data from ChEMBL 36 via Core Engine