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Compound Detail

CHEMBL3919741

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O=c1[nH]cc(SCc2cccc(C(F)(F)F)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3919741
Phase Preclinical
Structure Type MOL
InChI Key QXNPGYUMDMWJRK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

301.3
MW (Da)
3.39
ALogP
3
HBA
2
HBD
53.1
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10F3NO2S
MW 301.29
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.24

Activity Summary

IC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-amino-acid oxidase
CHEMBL5485
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D-amino-acid oxidase IC50 = 190.0 nM 6.72 Enzyme Assay: The functional activity of compounds inhibiting the DAAO enzyme wa... -

Data from ChEMBL 36 via Core Engine