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Compound Detail

CHEMBL5408335

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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 CHEMBL5408335
Phase Preclinical
Structure Type MOL
InChI Key FXYDXLJEJBXFBD-COJYKABBSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
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

IC50 5 meas. best 7.64
EC50 3 meas. best 7.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha4/beta7 complex
CHEMBL5465395
 IC50 7.64 7.64 22.7 1
Integrin alpha4/beta7 complex
CHEMBL5465395
 EC50 7.49 7.49 32.1 1
Integrin alpha-4/beta-1
CHEMBL1907599
 EC50 7.09 6.95 81.8 2
Integrin alpha-4/beta-1
CHEMBL1907599
 IC50 7.0 6.94 101.0 2
Integrin alpha1/beta2 complex
CHEMBL5465394
 IC50 6.05 6.005 897.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha4/beta7 complex IC50 = 22.7 nM 7.64 Binding affinity to alpha4beta7 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha4/beta7 complex EC50 = 32.1 nM 7.49 Agonist activity at alpha4beta7 integrin receptor in human RPMI-8866 cells asses... 36976921
Integrin alpha-4/beta-1 EC50 = 81.8 nM 7.09 Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells ass... 36976921
Integrin alpha-4/beta-1 IC50 = 101.0 nM 7.0 Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha-4/beta-1 IC50 = 133.0 nM 6.88 Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha-4/beta-1 EC50 = 156.0 nM 6.81 Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells ass... 36976921
Integrin alpha1/beta2 complex IC50 = 897.0 nM 6.05 Binding affinity to alpha1beta2 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha1/beta2 complex IC50 = 1110.0 nM 5.96 Antagonist activity at alpha1beta2 integrin receptor in human Jurkat E6.1 cells ... 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