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Compound Detail

CHEMBL1527746

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O=C(NCc1ccco1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1527746
Phase Preclinical
Structure Type MOL
InChI Key GRVOHZQLIZJKLW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

430.3
MW (Da)
3.67
ALogP
7
HBA
1
HBD
90.9
PSA (Ų)
0.53
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 C20H13F3N4O4
MW 430.34
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.90

Activity Summary

IC50 1 meas. best 4.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ubiquitin carboxyl-terminal hydrolase BAP1
CHEMBL1293314
 IC50 4.69 4.69 20376.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ubiquitin carboxyl-terminal hydrolase BAP1 IC50 = 20376.0 nM 4.69 PUBCHEM_BIOASSAY: BAP1 Enzyme inhibitors Dose Response Confirmation. (Class of a... -

Data from ChEMBL 36 via Core Engine