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Compound Detail

CHEMBL3319236

GLPG-0187
Phase I
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Phase I
COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3319236
Name GLPG-0187
Phase Phase I
Structure Type MOL
InChI Key CXHCNOMGODVIKB-VWLOTQADSA-N

Known Names

Glpg-0187 Glpg0187
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
14
Publications
2
Known Names
1
Indications

Molecular Properties

595.7
MW (Da)
3.08
ALogP
10
HBA
4
HBD
158.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula C29H37N7O5S
MW 595.73
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.94

Indications

Neoplasms

Activity Summary

IC50 11 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-8
CHEMBL3430892
 IC50 8.92 8.92 1.2 2
Integrin alpha-V/beta-1
CHEMBL2111407
 IC50 8.89 8.89 1.3 2
Integrin alpha-V/beta-6
CHEMBL2111416
 IC50 8.85 8.85 1.4 2
Integrin alpha-V/beta-5
CHEMBL2096675
 IC50 8.7 8.7 2.0 2
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 8.43 8.43 3.7 2
Integrin alpha-5/beta-1
CHEMBL2095226
 IC50 8.11 8.11 7.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-8 IC50 = 1.2 nM 8.92 Antagonist activity at alphavbeta8 integrin receptor (unknown origin) by cell-fr... 24568695
Integrin alpha-V/beta-8 IC50 = 1.2 nM 8.92 Inhibition of ligand binding to integrin alphavbeta8 (unknown origin) expressed ... 31381331
Integrin alpha-V/beta-1 IC50 = 1.3 nM 8.89 Antagonist activity at alphavbeta1 integrin receptor (unknown origin) by cell-fr... 24568695
Integrin alpha-V/beta-1 IC50 = 1.3 nM 8.89 Inhibition of ligand binding to integrin alphavbeta1 (unknown origin) expressed ... 31381331
Integrin alpha-V/beta-6 IC50 = 1.4 nM 8.85 Antagonist activity at alphavbeta6 integrin receptor (unknown origin) by cell-fr... 24568695
Integrin alpha-V/beta-6 IC50 = 1.4 nM 8.85 Inhibition of ligand binding to integrin alphavbeta6 (unknown origin) expressed ... 31381331
Integrin alpha-V/beta-5 IC50 = 2.0 nM 8.7 Antagonist activity at alphavbeta5 integrin receptor (unknown origin) by cell-fr... 24568695
Integrin alpha-V/beta-5 IC50 = 2.0 nM 8.7 Inhibition of ligand binding to integrin alphavbeta5 (unknown origin) expressed ... 31381331
Integrin alpha-V/beta-3 IC50 = 3.7 nM 8.43 Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-fr... 24568695
Integrin alpha-V/beta-3 IC50 = 3.7 nM 8.43 Inhibition of ligand binding to integrin alphavbeta3 (unknown origin) expressed ... 31381331
Integrin alpha-5/beta-1 IC50 = 7.7 nM 8.11 Antagonist activity at alpha5beta1 integrin receptor (unknown origin) by cell-fr... 24568695

Literature References

PubMed DOI Target Context # Activities
24568695 10.1021/jm5000547 Integrin alpha-IIb/beta-3 1
24568695 10.1021/jm5000547 Integrin alpha-V/beta-3 1
24568695 10.1021/jm5000547 Integrin alpha-5/beta-1 1
24568695 10.1021/jm5000547 Integrin alpha-V/beta-6 1
24568695 10.1021/jm5000547 Integrin alpha-V/beta-1 1
24568695 10.1021/jm5000547 Integrin alpha-V/beta-8 1
24568695 10.1021/jm5000547 Integrin alpha2/beta1 1
24568695 10.1021/jm5000547 Integrin alpha-4/beta-7 1
24568695 10.1021/jm5000547 Integrin alpha-V/beta-5 1
31381331 10.1021/acs.jmedchem.9b00819 Integrin alpha-V/beta-1 1
31381331 10.1021/acs.jmedchem.9b00819 Integrin alpha-V/beta-3 1
31381331 10.1021/acs.jmedchem.9b00819 Integrin alpha-V/beta-5 1
31381331 10.1021/acs.jmedchem.9b00819 Integrin alpha-V/beta-6 1
31381331 10.1021/acs.jmedchem.9b00819 Integrin alpha-V/beta-8 1

Data from ChEMBL 36 via Core Engine