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Compound Detail

CHEMBL1732679

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Cc1ccc(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2N2CCOCC2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1732679
Phase Preclinical
Structure Type MOL
InChI Key RNVOAQOKHPKAQK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

427.9
MW (Da)
3.39
ALogP
5
HBA
1
HBD
79.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22ClN3O4
MW 427.89
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -2.02

Activity Summary

EC50 1 meas. best 4.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-4
CHEMBL278
 EC50 4.63 4.63 23280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-4 EC50 = 23280.0 nM 4.63 PUBCHEM_BIOASSAY: SAR Confirmatory Dose Response LIBS Assay for Allosteric Ligan... -

Data from ChEMBL 36 via Core Engine