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Compound Detail

CHEMBL4589062

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Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4589062
Phase Preclinical
Structure Type MOL
InChI Key NMHXECODTXNHIV-UHFFFAOYSA-N
1
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

262.3
MW (Da)
1.60
ALogP
3
HBA
2
HBD
86.7
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14N2O4
MW 262.26
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.88

Activity Summary

EC50 4 meas. best 7.89
IC50 3 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-4/beta-1
CHEMBL1907599
 IC50 8.01 7.9633 9.8 3
Integrin alpha-4/beta-1
CHEMBL1907599
 EC50 7.89 7.87 12.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-4/beta-1 IC50 = 9.8 nM 8.01 Inhibition of fibronectin binding to alpha4bbeta1 isolated from human Jurkat E6.... 27726366
Integrin alpha-4/beta-1 IC50 = 10.1 nM 8.0 Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha-4/beta-1 EC50 = 12.9 nM 7.89 Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells ass... 31670514
Integrin alpha-4/beta-1 EC50 = 12.9 nM 7.89 Agonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as increase ... 27726366
Integrin alpha-4/beta-1 EC50 = 13.0 nM 7.89 Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells ass... 36976921
Integrin alpha-4/beta-1 IC50 = 13.3 nM 7.88 Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha-4/beta-1 EC50 = 15.6 nM 7.81 Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells ass... 36976921

Literature References

PubMed DOI Target Context # Activities
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-4/beta-1 5
36976921 10.1021/acs.jmedchem.2c02098 Integrin alpha-4/beta-1 4
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-IIb/beta-3 3
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-5/beta-1 3
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-6 3
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-3 3
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-5 3
36976921 10.1021/acs.jmedchem.2c02098 Integrin alpha-5/beta-1 2
36976921 10.1021/acs.jmedchem.2c02098 Integrin alpha1/beta2 complex 2
36976921 10.1021/acs.jmedchem.2c02098 Integrin alpha-M/beta-2 2
36976921 10.1021/acs.jmedchem.2c02098 Integrin alpha4/beta7 complex 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-L/beta-2 (LFA-1) 2
27726366 10.1021/acs.jmedchem.6b00576 HEL 1
27726366 10.1021/acs.jmedchem.6b00576 K562 1
27726366 10.1021/acs.jmedchem.6b00576 HT-29 1
27726366 10.1021/acs.jmedchem.6b00576 MCF7 1
27726366 10.1021/acs.jmedchem.6b00576 SK-MEL-24 1
31670514 10.1021/acs.jmedchem.9b01000 Integrin alpha-V/beta-3 1
31670514 10.1021/acs.jmedchem.9b01000 Integrin alpha-5/beta-1 1
31670514 10.1021/acs.jmedchem.9b01000 Integrin alpha-4/beta-1 1

Data from ChEMBL 36 via Core Engine