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Compound Detail

CHEMBL351105

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O=C(O)C[C@H](NC(=O)CN1CCC(CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL351105
Phase Preclinical
Structure Type MOL
InChI Key VJTDBRLHPYYFBZ-OZBJMMHXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
1.95
ALogP
6
HBA
3
HBD
124.5
PSA (Ų)
0.53
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 C24H29N5O4
MW 451.53
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.52

Activity Summary

IC50 1 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 9.46 9.46 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-3 IC50 = 0.35 nM 9.46 Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 c... 12477347

Literature References

PubMed DOI Target Context # Activities
12477347 10.1021/jm0203130 Integrin alpha-V/beta-3 1
12477347 10.1021/jm0203130 Integrin alpha-IIb/beta-3 1

Data from ChEMBL 36 via Core Engine