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Compound Detail

CHEMBL3928039

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O=c1[nH]nc(CCc2cccc(OC(F)(F)F)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3928039
Phase Preclinical
Structure Type MOL
InChI Key FIDAQQRAMNFEGF-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

300.2
MW (Da)
2.16
ALogP
4
HBA
2
HBD
75.2
PSA (Ų)
0.91
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 C13H11F3N2O3
MW 300.24
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.83

Activity Summary

IC50 8 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-amino-acid oxidase
CHEMBL5485
 IC50 7.66 7.66 22.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D-amino-acid oxidase IC50 = 22.0 nM 7.66 In Vitro DAAO Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmac... -
D-amino-acid oxidase IC50 = 22.0 nM 7.66 In Vitro DAAO Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmac... -
D-amino-acid oxidase IC50 = 22.0 nM 7.66 Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutical Compan... -
D-amino-acid oxidase IC50 = 22.0 nM 7.66 Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutical Compan... -
D-amino-acid oxidase IC50 = 22.0 nM 7.66 In Vitro DAAO Enzyme Assay: The functional activity of compounds inhibiting the ... -
D-amino-acid oxidase IC50 = 22.0 nM 7.66 In Vitro DAAO Enzyme Assay: The functional activity of compounds inhibiting the ... -
D-amino-acid oxidase IC50 = 22.0 nM 7.66 In Vitro Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutic... -
D-amino-acid oxidase IC50 = 22.0 nM 7.66 In Vitro Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutic... -

Data from ChEMBL 36 via Core Engine