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Compound Detail

CHEMBL5417237

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Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5417237
Phase Preclinical
Structure Type MOL
InChI Key QIUVOSJLYMTVAE-RFCCKVQESA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

693.8
MW (Da)
1.82
ALogP
7
HBA
8
HBD
223.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H47N7O8
MW 693.80
Aromatic Rings 2
Heavy Atoms 50
NP-Likeness 0.54

Activity Summary

IC50 5 meas. best 7.39
EC50 3 meas. best 8.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-4/beta-1
CHEMBL1907599
 EC50 8.75 8.0 1.8 2
Integrin alpha-4/beta-1
CHEMBL1907599
 IC50 7.39 7.365 41.1 2
Integrin alpha-M/beta-2
CHEMBL2111362
 IC50 7.33 7.3 47.2 2
Integrin alpha-5/beta-1
CHEMBL2095226
 EC50 6.78 6.78 168.0 1
Integrin alpha-5/beta-1
CHEMBL2095226
 IC50 6.69 6.69 203.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-4/beta-1 EC50 = 1.78 nM 8.75 Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells ass... 36976921
Integrin alpha-4/beta-1 IC50 = 41.1 nM 7.39 Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha-4/beta-1 IC50 = 46.1 nM 7.34 Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha-M/beta-2 IC50 = 47.2 nM 7.33 Binding affinity to alphaMbeta2 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha-M/beta-2 IC50 = 53.4 nM 7.27 Antagonist activity at alphaMbeta2 integrin receptor in human HL-60 cells assess... 36976921
Integrin alpha-4/beta-1 EC50 = 55.6 nM 7.25 Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells ass... 36976921
Integrin alpha-5/beta-1 EC50 = 168.0 nM 6.78 Agonist activity at alpha5beta1 integrin receptor in human K562 cells assessed a... 36976921
Integrin alpha-5/beta-1 IC50 = 203.0 nM 6.69 Binding affinity to alpha5beta1 integrin receptor (unknown origin) preincubated ... 36976921

Literature References

PubMed DOI Target Context # Activities
36976921 10.1021/acs.jmedchem.2c02098 Integrin alpha-4/beta-1 5
36976921 10.1021/acs.jmedchem.2c02098 Integrin alpha4/beta7 complex 2
36976921 10.1021/acs.jmedchem.2c02098 Integrin alpha-M/beta-2 2
36976921 10.1021/acs.jmedchem.2c02098 Integrin alpha1/beta2 complex 2
36976921 10.1021/acs.jmedchem.2c02098 Integrin alpha-5/beta-1 2

Data from ChEMBL 36 via Core Engine