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Compound Detail

CHEMBL4782288

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

Basic Information

ChEMBL ID CHEMBL4782288
Phase Preclinical
Structure Type MOL
InChI Key MDBAPBRRSTWBIZ-UHFFFAOYSA-N
Parent Compound CHEMBL4803410
Active Moiety CHEMBL4803410
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
0.06
ALogP
5
HBA
4
HBD
141.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21F3N4O7
MW 462.38
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.68

Activity Summary

IC50 1 meas. best 5.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-5/beta-1
CHEMBL2095226
 IC50 5.98 5.98 1050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-5/beta-1 IC50 = 1050.0 nM 5.98 Antagonist activity at alpha5beta1 in human K562 cells assessed as reduction in ... 27726366

Literature References

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

Data from ChEMBL 36 via Core Engine