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Compound Detail

CHEMBL5748129

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COc1cccc(OC)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5748129
Phase Preclinical
Structure Type MOL
InChI Key DUOCTTVBRUYEII-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

494.5
MW (Da)
4.98
ALogP
8
HBA
0
HBD
79.9
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21F3N6O2
MW 494.48
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.05

Activity Summary

IC50 1 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ubiquitin carboxyl-terminal hydrolase 1
CHEMBL1795087
 IC50 7.26 7.26 55.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ubiquitin carboxyl-terminal hydrolase 1 IC50 = 55.0 nM 7.26 Inhibitor Assay: Deubiquitinase activity was measured using ubiquitin-rhodamine ... -

Data from ChEMBL 36 via Core Engine