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Compound Detail

CHEMBL9555

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O=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9555
Phase Preclinical
Structure Type MOL
InChI Key OTRLSMNUUKTGCC-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
3.78
ALogP
5
HBA
4
HBD
120.4
PSA (Ų)
0.28
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30N4O4
MW 474.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.82

Activity Summary

IC50 10 meas. best 9.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 9.35 7.9067 0.5 3
Integrin alpha-V/beta-6
CHEMBL2111416
 IC50 9.22 8.48 0.6 3
Integrin alpha-V/beta-5
CHEMBL2096675
 IC50 5.57 5.24 2670.0 3
Integrin alpha-IIb/beta-3
CHEMBL2093869
 IC50 5.39 5.39 4050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-3 IC50 = 0.45 nM 9.35 Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin 11855984
Integrin alpha-V/beta-3 IC50 = 0.45 nM 9.35 Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-fr... 24568695
Integrin alpha-V/beta-6 IC50 = 0.6 nM 9.22 Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin 11855984
Integrin alpha-V/beta-6 IC50 = 0.6 nM 9.22 Antagonist activity at alphavbeta6 integrin receptor (unknown origin) by cell-fr... 24568695
Integrin alpha-V/beta-6 IC50 = 100.0 nM 7.0 Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronec... 11855984
Integrin alpha-V/beta-5 IC50 = 2670.0 nM 5.57 Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin 11855984
Integrin alpha-V/beta-5 IC50 = 2670.0 nM 5.57 Antagonist activity at alphavbeta5 integrin receptor (unknown origin) by cell-fr... 24568695
Integrin alpha-IIb/beta-3 IC50 = 4050.0 nM 5.39 Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alph... 11855984
Integrin alpha-V/beta-3 IC50 = 9500.0 nM 5.02 Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin ... 11855984
Integrin alpha-V/beta-5 IC50 = 26000.0 nM 4.58 Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronec... 11855984

Literature References

PubMed DOI Target Context # Activities
11855984 10.1021/jm0102598 Integrin alpha-V/beta-6 2
11855984 10.1021/jm0102598 Integrin alpha-V/beta-5 2
11855984 10.1021/jm0102598 Integrin alpha-V/beta-3 2
11855984 10.1021/jm0102598 Integrin alpha-IIb/beta-3 1
24568695 10.1021/jm5000547 Integrin alpha-V/beta-3 1
24568695 10.1021/jm5000547 Integrin alpha-V/beta-5 1
24568695 10.1021/jm5000547 Integrin alpha-V/beta-6 1

Data from ChEMBL 36 via Core Engine