Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3289606

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NCc1ccc(NC(=O)N2C(=O)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3289606
Phase Preclinical
Structure Type MOL
InChI Key MNDNLZYZPARUJP-FVGYRXGTSA-N
Parent Compound CHEMBL3306969
Active Moiety CHEMBL3306969
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

263.2
MW (Da)
0.36
ALogP
4
HBA
3
HBD
112.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14F3N3O6
MW 377.28
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.54

Activity Summary

EC50 4 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-5/beta-1
CHEMBL2095226
 EC50 6.44 6.44 365.0 3
Integrin alpha-V/beta-3
CHEMBL1907598
 EC50 4.98 4.98 10440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-5/beta-1 EC50 = 365.0 nM 6.44 Agonist activity at alpha5beta1 integrin in human K562 cells assessed as increas... 24973662
Integrin alpha-5/beta-1 EC50 = 365.0 nM 6.44 Agonist activity at alpha5beta1 integrin receptor in human K562 cells assessed a... 31670514
Integrin alpha-5/beta-1 EC50 = 365.0 nM 6.44 Agonist activity at alpha5beta1 in human K562 cells assessed as increase in cell... 27726366
Integrin alpha-V/beta-3 EC50 = 10440.0 nM 4.98 Agonist activity at alphavbeta3 integrin in human SK-MEL-24 cells assessed as in... 24973662

Literature References

PubMed DOI Target Context # Activities
24973662 10.1016/j.ejmech.2014.06.041 Integrin alpha-V/beta-3 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-L/beta-2 (LFA-1) 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-IIb/beta-3 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-4/beta-1 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-6 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-5 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-3 2
24973662 10.1016/j.ejmech.2014.06.041 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
31670514 10.1021/acs.jmedchem.9b01000 Integrin alpha-4/beta-1 1
31670514 10.1021/acs.jmedchem.9b01000 Integrin alpha-V/beta-3 1
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-5/beta-1 1
31670514 10.1021/acs.jmedchem.9b01000 Integrin alpha-5/beta-1 1
24973662 10.1016/j.ejmech.2014.06.041 Unchecked 1

Data from ChEMBL 36 via Core Engine