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Compound Detail

CHEMBL5419935

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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 CHEMBL5419935
Phase Preclinical
Structure Type MOL
InChI Key FXYDXLJEJBXFBD-WTKZALBSSA-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 6 meas. best 7.54
EC50 2 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-4/beta-1
CHEMBL1907599
 IC50 7.54 7.48 28.5 2
Integrin alpha-4/beta-1
CHEMBL1907599
 EC50 7.39 7.055 40.9 2
Integrin alpha1/beta2 complex
CHEMBL5465394
 IC50 7.33 7.3 46.7 2
Integrin alpha-M/beta-2
CHEMBL2111362
 IC50 6.61 6.53 244.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-4/beta-1 IC50 = 28.5 nM 7.54 Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha-4/beta-1 IC50 = 38.2 nM 7.42 Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha-4/beta-1 EC50 = 40.9 nM 7.39 Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells ass... 36976921
Integrin alpha1/beta2 complex IC50 = 46.7 nM 7.33 Binding affinity to alpha1beta2 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha1/beta2 complex IC50 = 53.9 nM 7.27 Antagonist activity at alpha1beta2 integrin receptor in human Jurkat E6.1 cells ... 36976921
Integrin alpha-4/beta-1 EC50 = 190.0 nM 6.72 Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells ass... 36976921
Integrin alpha-M/beta-2 IC50 = 244.0 nM 6.61 Binding affinity to alphaMbeta2 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha-M/beta-2 IC50 = 353.0 nM 6.45 Antagonist activity at alphaMbeta2 integrin receptor in human HL-60 cells assess... 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