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Compound Detail

CHEMBL5410616

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

Basic Information

ChEMBL ID CHEMBL5410616
Phase Preclinical
Structure Type MOL
InChI Key FXYDXLJEJBXFBD-DJNSEWAMSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

737.8
MW (Da)
1.27
ALogP
8
HBA
9
HBD
261.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H47N7O10
MW 737.81
Aromatic Rings 2
Heavy Atoms 53
NP-Likeness 0.34

Activity Summary

EC50 4 meas. best 7.5
IC50 4 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha4/beta7 complex
CHEMBL5465395
 EC50 7.5 7.5 31.8 1
Integrin alpha-4/beta-1
CHEMBL1907599
 IC50 7.47 7.415 33.5 2
Integrin alpha-4/beta-1
CHEMBL1907599
 EC50 7.46 7.38 35.0 2
Integrin alpha4/beta7 complex
CHEMBL5465395
 IC50 7.39 7.39 41.0 1
Integrin alpha1/beta2 complex
CHEMBL5465394
 IC50 7.08 7.08 83.3 1
Integrin alpha1/beta2 complex
CHEMBL5465394
 EC50 7.01 7.01 98.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha4/beta7 complex EC50 = 31.8 nM 7.5 Agonist activity at alpha4beta7 integrin receptor in human RPMI-8866 cells asses... 36976921
Integrin alpha-4/beta-1 IC50 = 33.5 nM 7.47 Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha-4/beta-1 EC50 = 35.0 nM 7.46 Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells ass... 36976921
Integrin alpha4/beta7 complex IC50 = 41.0 nM 7.39 Binding affinity to alpha4beta7 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha-4/beta-1 IC50 = 43.5 nM 7.36 Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha-4/beta-1 EC50 = 50.5 nM 7.3 Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells ass... 36976921
Integrin alpha1/beta2 complex IC50 = 83.3 nM 7.08 Binding affinity to alpha1beta2 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha1/beta2 complex EC50 = 98.2 nM 7.01 Agonist activity at alpha1beta2 integrin receptor in human Jurkat E6.1 cells ass... 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
36976921 10.1021/acs.jmedchem.2c02098 ADMET 1

Data from ChEMBL 36 via Core Engine