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Compound Detail

CHEMBL4794300

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Nc1ccc(CNC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4794300
Phase Preclinical
Structure Type MOL
InChI Key KQQPMJPLUTYQMW-UHFFFAOYSA-N
Parent Compound CHEMBL4803925
Active Moiety CHEMBL4803925
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

277.3
MW (Da)
0.55
ALogP
4
HBA
3
HBD
112.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16F3N3O6
MW 391.30
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.44

Activity Summary

IC50 7 meas. best 9.41
EC50 1 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-L/beta-2 (LFA-1)
CHEMBL2364172
 IC50 9.41 9.41 0.4 1
Unchecked
CHEMBL612545
 IC50 8.17 8.17 6.7 1
Integrin alpha-5/beta-1
CHEMBL2095226
 IC50 8.01 8.01 9.7 1
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 8.0 7.57 9.9 2
Integrin alpha-5/beta-1
CHEMBL2095226
 EC50 7.35 7.35 44.5 1
Integrin alpha-4/beta-1
CHEMBL1907599
 IC50 6.3 6.27 498.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-L/beta-2 (LFA-1) IC50 = 0.39 nM 9.41 Antagonist activity at alphaLbeta2 in human Jurkat E6.1 cells assessed as reduct... 27726366
Unchecked IC50 = 6.7 nM 8.17 Binding affinity to human alpha1beta2 incubated for 1 hr by scintillation-proxim... 27726366
Integrin alpha-5/beta-1 IC50 = 9.7 nM 8.01 Inhibition of fibronectin binding to alpha5beta1 isolated from human K562 cells ... 27726366
Integrin alpha-V/beta-3 IC50 = 9.9 nM 8.0 Inhibition of fibronectin binding to human recombinant alphaVbeta3 expressed in ... 27726366
Integrin alpha-5/beta-1 EC50 = 44.5 nM 7.35 Agonist activity at alpha5beta1 in human K562 cells assessed as increase in cell... 27726366
Integrin alpha-V/beta-3 IC50 = 71.7 nM 7.14 Antagonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as reductio... 27726366
Integrin alpha-4/beta-1 IC50 = 498.0 nM 6.3 Inhibition of fibronectin binding to alpha4bbeta1 isolated from human Jurkat E6.... 27726366
Integrin alpha-4/beta-1 IC50 = 574.0 nM 6.24 Antagonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as reduct... 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-V/beta-3 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-4/beta-1 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
27726366 10.1021/acs.jmedchem.6b00576 Unchecked 1

Data from ChEMBL 36 via Core Engine