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Compound Detail

CHEMBL1330121

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CCOC(=O)c1c(NC(=O)Cn2nnc(-c3ccccc3)n2)sc(C(C)=O)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1330121
Phase Preclinical
Structure Type MOL
InChI Key WJJXNBRIYRNCTB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
2.73
ALogP
9
HBA
1
HBD
116.1
PSA (Ų)
0.47
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 C19H19N5O4S
MW 413.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.39

Activity Summary

IC50 1 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ubiquitin carboxyl-terminal hydrolase BAP1
CHEMBL1293314
 IC50 4.64 4.64 23100.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ubiquitin carboxyl-terminal hydrolase BAP1 IC50 = 23100.9 nM 4.64 PUBCHEM_BIOASSAY: BAP1 Enzyme inhibitors Dose Response Confirmation. (Class of a... -

Data from ChEMBL 36 via Core Engine