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Compound Detail

CHEMBL2338796

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O=c1[nH]nc(CCc2ccccc2C(F)(F)F)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2338796
Phase Preclinical
Structure Type MOL
InChI Key KRZDWEDLOFEVQC-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

284.2
MW (Da)
2.28
ALogP
3
HBA
2
HBD
66.0
PSA (Ų)
0.91
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 C13H11F3N2O2
MW 284.24
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.01

Activity Summary

IC50 11 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-amino-acid oxidase
CHEMBL2331068
 IC50 8.15 8.15 7.1 1
D-amino-acid oxidase
CHEMBL5485
 IC50 8.08 7.7044 8.4 9
D-amino-acid oxidase
CHEMBL5756
 IC50 7.39 7.39 41.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D-amino-acid oxidase IC50 = 7.1 nM 8.15 Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins... 23566269
D-amino-acid oxidase IC50 = 8.4 nM 8.08 Inhibition of human recombinant DAAO after 30 mins by plate reader analysis 23566269
D-amino-acid oxidase IC50 = 8.4 nM 8.08 Inhibition Assay: The DAAO inhibitory activity was measured by assaying the amou... -
D-amino-acid oxidase IC50 = 8.4 nM 8.08 DAAO Inhibitory Activity Assay: The DAAO inhibitory activity was measured by ass... -
D-amino-acid oxidase IC50 = 14.0 nM 7.85 Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins... 23566269
D-amino-acid oxidase IC50 = 14.0 nM 7.85 Inhibition Assay: This test was performed by partially modifying the method of P... -
D-amino-acid oxidase IC50 = 41.0 nM 7.39 Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins b... 23566269
D-amino-acid oxidase IC50 = 45.0 nM 7.35 In Vitro DAAO Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmac... -
D-amino-acid oxidase IC50 = 45.0 nM 7.35 Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutical Compan... -
D-amino-acid oxidase IC50 = 45.0 nM 7.35 In Vitro DAAO Enzyme Assay: The functional activity of compounds inhibiting the ... -
D-amino-acid oxidase IC50 = 45.0 nM 7.35 In Vitro Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutic... -

Literature References

PubMed DOI Target Context # Activities
23566269 10.1021/jm400095b D-amino-acid oxidase 4

Data from ChEMBL 36 via Core Engine