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Compound Detail

CHEMBL2338795

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O=c1[nH]nc(CCc2ccccc2F)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2338795
Phase Preclinical
Structure Type MOL
InChI Key MRTSKJFBZYCZPQ-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

234.2
MW (Da)
1.40
ALogP
3
HBA
2
HBD
66.0
PSA (Ų)
0.84
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 C12H11FN2O2
MW 234.23
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.23

Activity Summary

IC50 11 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-amino-acid oxidase
CHEMBL5485
 IC50 8.7 8.2644 2.0 9
D-amino-acid oxidase
CHEMBL2331068
 IC50 8.44 8.44 3.6 1
D-amino-acid oxidase
CHEMBL5756
 IC50 8.31 8.31 4.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D-amino-acid oxidase IC50 = 2.0 nM 8.7 Inhibition of human recombinant DAAO after 30 mins by plate reader analysis 23566269
D-amino-acid oxidase IC50 = 2.0 nM 8.7 Inhibition Assay: The DAAO inhibitory activity was measured by assaying the amou... -
D-amino-acid oxidase IC50 = 2.0 nM 8.7 DAAO Inhibitory Activity Assay: The DAAO inhibitory activity was measured by ass... -
D-amino-acid oxidase IC50 = 3.6 nM 8.44 Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins... 23566269
D-amino-acid oxidase IC50 = 4.4 nM 8.36 Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins... 23566269
D-amino-acid oxidase IC50 = 4.4 nM 8.36 Inhibition Assay: This test was performed by partially modifying the method of P... -
D-amino-acid oxidase IC50 = 4.9 nM 8.31 Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins b... 23566269
D-amino-acid oxidase IC50 = 13.0 nM 7.89 In Vitro DAAO Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmac... -
D-amino-acid oxidase IC50 = 13.0 nM 7.89 Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutical Compan... -
D-amino-acid oxidase IC50 = 13.0 nM 7.89 In Vitro DAAO Enzyme Assay: The functional activity of compounds inhibiting the ... -
D-amino-acid oxidase IC50 = 13.0 nM 7.89 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