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Compound Detail

CHEMBL58818

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N=C(N)Nc1cccc(C(=O)NNC(=O)CC(CC(=O)O)c2ccc(-c3ccccc3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL58818
Phase Preclinical
Structure Type MOL
InChI Key BBIYGWDMRXFPEQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
3.07
ALogP
4
HBA
6
HBD
157.4
PSA (Ų)
0.17
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25N5O4
MW 459.51
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.80

Activity Summary

IC50 2 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 9.15 9.15 0.7 1
Integrin alpha-IIb/beta-3
CHEMBL2093869
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-3 IC50 = 0.7 nM 9.15 Inhibitory activity against vitronectin receptor (alpha V beta 3) 11384239
Integrin alpha-IIb/beta-3 IC50 = 1000.0 nM 6.0 Inhibitory activity against alpha IIb beta 3 integrin 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
11384239 10.1021/jm0004953 Integrin alpha-IIb/beta-3 1

Data from ChEMBL 36 via Core Engine