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Compound Detail

CHEMBL4461668

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Cc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4461668
Phase Preclinical
Structure Type MOL
InChI Key RAFNWGJYLZVXFV-VIFPVBQESA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

248.2
MW (Da)
1.21
ALogP
3
HBA
2
HBD
86.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12N2O4
MW 248.24
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.96

Activity Summary

IC50 9 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-4/beta-1
CHEMBL1907599
 IC50 8.96 8.8933 1.1 3
Integrin alpha-5/beta-1
CHEMBL2095226
 IC50 6.94 6.8467 114.0 3
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 6.54 6.48 285.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-4/beta-1 IC50 = 1.1 nM 8.96 Inhibition of fibronectin binding to alpha4bbeta1 isolated from human Jurkat E6.... 27726366
Integrin alpha-4/beta-1 IC50 = 1.39 nM 8.86 Antagonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells ... 31670514
Integrin alpha-4/beta-1 IC50 = 1.39 nM 8.86 Antagonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as reduct... 27726366
Integrin alpha-5/beta-1 IC50 = 114.0 nM 6.94 Inhibition of fibronectin binding to alpha5beta1 isolated from human K562 cells ... 27726366
Integrin alpha-5/beta-1 IC50 = 158.0 nM 6.8 Antagonist activity at alpha5beta1 integrin receptor in human K562 cells assesse... 31670514
Integrin alpha-5/beta-1 IC50 = 158.0 nM 6.8 Antagonist activity at alpha5beta1 in human K562 cells assessed as reduction in ... 27726366
Integrin alpha-V/beta-3 IC50 = 285.0 nM 6.54 Inhibition of fibronectin binding to human recombinant alphaVbeta3 expressed in ... 27726366
Integrin alpha-V/beta-3 IC50 = 352.0 nM 6.45 Antagonist activity at alphaVbeta3 integrin receptor in human SK-MEL-24 cells as... 31670514
Integrin alpha-V/beta-3 IC50 = 352.0 nM 6.45 Antagonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as reductio... 27726366

Literature References

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

Data from ChEMBL 36 via Core Engine