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Compound Detail

CHEMBL301282

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O=C(O)C[C@H](NC(=O)Cc1cccc(CCc2ccc3c(n2)NCCC3)c1)c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301282
Phase Preclinical
Structure Type MOL
InChI Key ZFAFRTHFBFICQH-QHCPKHFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
3.49
ALogP
5
HBA
3
HBD
104.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N4O3
MW 444.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.50

Activity Summary

IC50 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 7.68 7.68 21.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-3 IC50 = 21.0 nM 7.68 Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay 12729670

Literature References

PubMed DOI Target Context # Activities
12729670 10.1016/s0960-894x(03)00254-3 Integrin alpha-V/beta-3 1
12729670 10.1016/s0960-894x(03)00254-3 Integrin alpha-IIb/beta-3 1

Data from ChEMBL 36 via Core Engine