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Compound Detail

CHEMBL4764510

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

Basic Information

ChEMBL ID CHEMBL4764510
Phase Preclinical
Structure Type MOL
InChI Key LOXDBHIFADBELN-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

333.3
MW (Da)
1.11
ALogP
4
HBA
3
HBD
115.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19N3O5
MW 333.34
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.08

Activity Summary

IC50 7 meas. best 7.91
EC50 3 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-4/beta-1
CHEMBL1907599
 IC50 7.91 7.835 12.4 2
Integrin alpha-V/beta-6
CHEMBL2111416
 IC50 7.63 7.49 23.4 2
Integrin alpha-5/beta-1
CHEMBL2095226
 IC50 7.44 7.44 36.0 1
Integrin alpha-5/beta-1
CHEMBL2095226
 EC50 7.31 7.31 49.0 1
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 6.94 6.94 116.0 1
Integrin alpha-V/beta-3
CHEMBL1907598
 EC50 6.73 6.73 187.0 1
Integrin alpha-V/beta-5
CHEMBL2096675
 IC50 6.2 6.2 634.0 1
Integrin alpha-V/beta-5
CHEMBL2096675
 EC50 6.17 6.17 670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-4/beta-1 IC50 = 12.4 nM 7.91 Inhibition of fibronectin binding to alpha4bbeta1 isolated from human Jurkat E6.... 27726366
Integrin alpha-4/beta-1 IC50 = 17.4 nM 7.76 Antagonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as reduct... 27726366
Integrin alpha-V/beta-6 IC50 = 23.4 nM 7.63 Inhibition of fibronectin binding to alphaVbeta6 isolated form human HT-29 cells... 27726366
Integrin alpha-5/beta-1 IC50 = 36.0 nM 7.44 Inhibition of fibronectin binding to alpha5beta1 isolated from human K562 cells ... 27726366
Integrin alpha-V/beta-6 IC50 = 44.4 nM 7.35 Antagonist activity at alphaVbeta6 in human HT-29 cells assessed as reduction in... 27726366
Integrin alpha-5/beta-1 EC50 = 49.0 nM 7.31 Agonist activity at alpha5beta1 in human K562 cells assessed as increase in cell... 27726366
Integrin alpha-V/beta-3 IC50 = 116.0 nM 6.94 Inhibition of fibronectin binding to human recombinant alphaVbeta3 expressed in ... 27726366
Integrin alpha-V/beta-3 EC50 = 187.0 nM 6.73 Agonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as increase in... 27726366
Integrin alpha-V/beta-5 IC50 = 634.0 nM 6.2 Inhibition of fibrinogen binding to alphaVbeta5 isolated form human mCf7 cells i... 27726366
Integrin alpha-V/beta-5 EC50 = 670.0 nM 6.17 Agonist activity at alphaVbeta5 in human MCF7 cells assessed as increase in cell... 27726366

Literature References

PubMed DOI Target Context # Activities
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-5/beta-1 6
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-IIb/beta-3 4
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-4/beta-1 3
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-3 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-5 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-6 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-L/beta-2 (LFA-1) 2
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