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Compound Detail

CHEMBL3289605

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NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3289605
Phase Preclinical
Structure Type MOL
InChI Key CYHNOINHCQYSDZ-UHFFFAOYSA-N
Parent Compound CHEMBL3307191
Active Moiety CHEMBL3307191
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

334.3
MW (Da)
-0.13
ALogP
5
HBA
4
HBD
141.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19F3N4O7
MW 448.35
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.72

Activity Summary

EC50 5 meas. best 7.96
IC50 2 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 8.92 8.92 1.2 1
Integrin alpha-V/beta-3
CHEMBL1907598
 EC50 7.96 7.96 11.0 2
Integrin alpha-V/beta-5
CHEMBL2096675
 IC50 6.98 6.98 103.7 1
Integrin alpha-V/beta-5
CHEMBL2096675
 EC50 6.3 6.3 505.0 1
Integrin alpha-5/beta-1
CHEMBL2095226
 EC50 6.12 6.12 763.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-3 IC50 = 1.2 nM 8.92 Inhibition of fibronectin binding to human recombinant alphaVbeta3 expressed in ... 27726366
Integrin alpha-V/beta-3 EC50 = 11.0 nM 7.96 Agonist activity at alphavbeta3 integrin in human SK-MEL-24 cells assessed as in... 24973662
Integrin alpha-V/beta-3 EC50 = 11.0 nM 7.96 Agonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as increase in... 27726366
Integrin alpha-V/beta-5 IC50 = 103.7 nM 6.98 Inhibition of fibrinogen binding to alphaVbeta5 isolated form human mCf7 cells i... 27726366
Integrin alpha-V/beta-5 EC50 = 505.0 nM 6.3 Agonist activity at alphaVbeta5 in human MCF7 cells assessed as increase in cell... 27726366
Integrin alpha-5/beta-1 EC50 = 763.0 nM 6.12 Agonist activity at alpha5beta1 integrin in human K562 cells assessed as increas... 24973662
Integrin alpha-5/beta-1 EC50 = 763.0 nM 6.12 Agonist activity at alpha5beta1 in human K562 cells assessed as increase in cell... 27726366

Literature References

PubMed DOI Target Context # Activities
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-3 6
24973662 10.1016/j.ejmech.2014.06.041 Integrin alpha-V/beta-3 4
24973662 10.1016/j.ejmech.2014.06.041 Integrin alpha-5/beta-1 4
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-4/beta-1 3
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-6 3
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-IIb/beta-3 3
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-L/beta-2 (LFA-1) 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-5 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-5/beta-1 2
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 SK-MEL-24 1
24973662 10.1016/j.ejmech.2014.06.041 Integrin alpha-IIb/beta-3 1
24973662 10.1016/j.ejmech.2014.06.041 Integrin alpha-L/beta-2 (LFA-1) 1
24973662 10.1016/j.ejmech.2014.06.041 Integrin alpha-4/beta-1 1

Data from ChEMBL 36 via Core Engine