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Compound Detail

CHEMBL2338803

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O=c1[nH]nc(CCc2cc(F)cc(F)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2338803
Phase Preclinical
Structure Type MOL
InChI Key BLEWCUQOJLGDAH-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
9
PK Parameters
10
Publications
0
Known Names

Molecular Properties

252.2
MW (Da)
1.54
ALogP
3
HBA
2
HBD
66.0
PSA (Ų)
0.87
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 C12H10F2N2O2
MW 252.22
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.86

Activity Summary

IC50 11 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-amino-acid oxidase
CHEMBL5485
 IC50 8.82 8.2889 1.5 9
D-amino-acid oxidase
CHEMBL2331068
 IC50 8.36 8.36 4.4 1
D-amino-acid oxidase
CHEMBL5756
 IC50 7.8 7.8 16.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3900.0 ng.hr.mL-1 Mus musculus
CL 39.0 mL.min-1.kg-1 Mus musculus
CL 38.7 mL.min-1.kg-1 Mus musculus
Cmax 26167.63 nM Mus musculus
F 31.0 % Mus musculus
F 31.0 % Mus musculus
T1/2 0.2 hr Mus musculus
Tmax 0.25 hr Mus musculus
Vd 0.5 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D-amino-acid oxidase IC50 = 1.5 nM 8.82 Inhibition of human recombinant DAAO after 30 mins by plate reader analysis 23566269
D-amino-acid oxidase IC50 = 1.5 nM 8.82 Inhibition Assay: The DAAO inhibitory activity was measured by assaying the amou... -
D-amino-acid oxidase IC50 = 1.5 nM 8.82 DAAO Inhibitory Activity Assay: The DAAO inhibitory activity was measured by ass... -
D-amino-acid oxidase IC50 = 4.4 nM 8.36 Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins... 23566269
D-amino-acid oxidase IC50 = 7.0 nM 8.15 Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins... 23566269
D-amino-acid oxidase IC50 = 7.0 nM 8.15 Inhibition Assay: This test was performed by partially modifying the method of P... -
D-amino-acid oxidase IC50 = 11.0 nM 7.96 In Vitro DAAO Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmac... -
D-amino-acid oxidase IC50 = 11.0 nM 7.96 Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutical Compan... -
D-amino-acid oxidase IC50 = 11.0 nM 7.96 In Vitro DAAO Enzyme Assay: The functional activity of compounds inhibiting the ... -
D-amino-acid oxidase IC50 = 11.0 nM 7.96 In Vitro Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutic... -
D-amino-acid oxidase IC50 = 16.0 nM 7.8 Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins b... 23566269

Literature References

PubMed DOI Target Context # Activities
26309148 10.1021/acs.jmedchem.5b00482 Mus musculus 8
23566269 10.1021/jm400095b D-amino-acid oxidase 4
25408840 10.1021/ml500335z Liver microsome 4
23566269 10.1021/jm400095b Mus musculus 2
25408840 10.1021/ml500335z ADMET 2
25408840 10.1021/ml500335z Mus musculus 2
26309148 10.1021/acs.jmedchem.5b00482 ADMET 2
26965861 10.1016/j.bmcl.2016.02.068 ADMET 2
23566269 10.1021/jm400095b Plasma 1
23566269 10.1021/jm400095b Brain 1

Data from ChEMBL 36 via Core Engine