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Compound Detail

CHEMBL5395825

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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 CHEMBL5395825
Phase Preclinical
Structure Type MOL
InChI Key FXYDXLJEJBXFBD-JAUZHHQJSA-N
4
Targets
10
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

IC50 9 meas. best 6.75
EC50 1 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-4/beta-1
CHEMBL1907599
 IC50 6.75 6.315 177.0 4
Integrin alpha4/beta7 complex
CHEMBL5465395
 IC50 6.74 6.52 183.0 2
Integrin alpha-5/beta-1
CHEMBL2095226
 IC50 6.71 6.71 193.0 1
Integrin alpha1/beta2 complex
CHEMBL5465394
 IC50 6.19 6.17 652.0 2
Integrin alpha-5/beta-1
CHEMBL2095226
 EC50 5.71 5.71 1950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-4/beta-1 IC50 = 177.0 nM 6.75 Antagonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells ... 36976921
Integrin alpha4/beta7 complex IC50 = 183.0 nM 6.74 Binding affinity to alpha4beta7 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha-5/beta-1 IC50 = 193.0 nM 6.71 Binding affinity to alpha5beta1 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha4/beta7 complex IC50 = 495.0 nM 6.3 Antagonist activity at alpha4beta7 integrin receptor in human RPMI-8866 cells as... 36976921
Integrin alpha-4/beta-1 IC50 = 602.0 nM 6.22 Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha1/beta2 complex IC50 = 652.0 nM 6.19 Binding affinity to alpha1beta2 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha1/beta2 complex IC50 = 710.0 nM 6.15 Antagonist activity at alpha1beta2 integrin receptor in human Jurkat E6.1 cells ... 36976921
Integrin alpha-4/beta-1 IC50 = 707.0 nM 6.15 Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha-4/beta-1 IC50 = 726.0 nM 6.14 Antagonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells ... 36976921
Integrin alpha-5/beta-1 EC50 = 1950.0 nM 5.71 Agonist activity at alpha5beta1 integrin receptor in human K562 cells assessed a... 36976921

Literature References

PubMed DOI Target Context # Activities
36976921 10.1021/acs.jmedchem.2c02098 Integrin alpha-4/beta-1 6
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