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Compound Detail

CHEMBL2338789

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O=c1cc(CCC2CCCCC2)[nH]nc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2338789
Phase Preclinical
Structure Type MOL
InChI Key XOTMJYKZULIBIT-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

222.3
MW (Da)
1.99
ALogP
3
HBA
2
HBD
66.0
PSA (Ų)
0.82
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 C12H18N2O2
MW 222.29
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.42

Activity Summary

IC50 11 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-amino-acid oxidase
CHEMBL2331068
 IC50 8.49 8.49 3.2 1
D-amino-acid oxidase
CHEMBL5485
 IC50 8.33 7.8933 4.7 9
D-amino-acid oxidase
CHEMBL5756
 IC50 8.09 8.09 8.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D-amino-acid oxidase IC50 = 3.2 nM 8.49 Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins... 23566269
D-amino-acid oxidase IC50 = 4.7 nM 8.33 Inhibition of human recombinant DAAO after 30 mins by plate reader analysis 23566269
D-amino-acid oxidase IC50 = 4.7 nM 8.33 Inhibition Assay: The DAAO inhibitory activity was measured by assaying the amou... -
D-amino-acid oxidase IC50 = 4.7 nM 8.33 DAAO Inhibitory Activity Assay: The DAAO inhibitory activity was measured by ass... -
D-amino-acid oxidase IC50 = 8.2 nM 8.09 Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins b... 23566269
D-amino-acid oxidase IC50 = 9.8 nM 8.01 Inhibition Assay: This test was performed by partially modifying the method of P... -
D-amino-acid oxidase IC50 = 10.0 nM 8.0 Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins... 23566269
D-amino-acid oxidase IC50 = 31.0 nM 7.51 In Vitro DAAO Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmac... -
D-amino-acid oxidase IC50 = 31.0 nM 7.51 Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutical Compan... -
D-amino-acid oxidase IC50 = 31.0 nM 7.51 In Vitro DAAO Enzyme Assay: The functional activity of compounds inhibiting the ... -
D-amino-acid oxidase IC50 = 31.0 nM 7.51 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