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Compound Detail

CHEMBL1548217

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COc1cccc(NC(=O)c2ccccc2-c2nc(-c3ccc(Cl)cc3)no2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1548217
Phase Preclinical
Structure Type MOL
InChI Key SCGOBCXUGXEJRA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

405.8
MW (Da)
5.32
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16ClN3O3
MW 405.84
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.91

Activity Summary

IC50 1 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ubiquitin carboxyl-terminal hydrolase BAP1
CHEMBL1293314
 IC50 5.05 5.05 9002.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ubiquitin carboxyl-terminal hydrolase BAP1 IC50 = 9002.3 nM 5.05 PUBCHEM_BIOASSAY: BAP1 Enzyme inhibitors Dose Response Confirmation. (Class of a... -

Data from ChEMBL 36 via Core Engine