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Compound Detail

CHEMBL3190167

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COc1ccccc1NC(=O)CCC(=O)N/N=C(/C)c1ccc(C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3190167
Phase Preclinical
Structure Type MOL
InChI Key MHSOQHRKIIZCFC-JCMHNJIXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
3.26
ALogP
4
HBA
2
HBD
79.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N3O3
MW 353.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.53

Activity Summary

IC50 1 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 4.33 4.33 46947.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 46947.0 nM 4.33 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the orphan nuclear receptor su... -

Data from ChEMBL 36 via Core Engine