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Compound Detail

CHEMBL453239

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O=C(O)c1cc(CCc2ccc(Cl)cc2)c[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL453239
Phase Preclinical
Structure Type MOL
InChI Key JXYKONJPFAHRTG-UHFFFAOYSA-N
2
Targets
8
Activities
4
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

249.7
MW (Da)
3.15
ALogP
1
HBA
2
HBD
53.1
PSA (Ų)
0.87
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 C13H12ClNO2
MW 249.70
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.26

Activity Summary

Kd 4 meas. best 6.75
IC50 2 meas. best 7.94
EC50 1 meas. best 5.3
Ki 1 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-amino-acid oxidase
CHEMBL5485
 Ki 8.14 8.14 7.2 1
D-amino-acid oxidase
CHEMBL5485
 IC50 7.94 7.28 11.5 2
D-amino-acid oxidase
CHEMBL5485
 Kd 6.75 5.9525 180.0 4
Rattus norvegicus
CHEMBL376
 EC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D-amino-acid oxidase Ki = 7.2 nM 8.14 Competitive inhibition of human recombinant DAAO by Michaelis-Menten plot analys... 23631755
D-amino-acid oxidase IC50 = 11.48 nM 7.94 Competitive inhibition of human recombinant DAAO after 1 hr by coupled enzyme as... 23631755
D-amino-acid oxidase Kd = 180.0 nM 6.75 Binding affinity to human recombinant DAAO at 490 nm spectral modification by sp... 23631755
D-amino-acid oxidase IC50 = 238.0 nM 6.62 Inhibition of human DAO 18455394
D-amino-acid oxidase Kd = 700.0 nM 6.16 Binding affinity to human recombinant DAAO by stopped flow spectrophotometric an... 23631755
D-amino-acid oxidase Kd = 2500.0 nM 5.6 Binding affinity to human recombinant DAAO at 520 nm spectral modification by sp... 23631755
Rattus norvegicus EC50 = 5000.0 nM 5.3 Inhibition of DAAO in ip dosed Sprague-Dawley rat assessed as cerebellum concent... 23631755
D-amino-acid oxidase Kd = 5000.0 nM 5.3 Binding affinity to human recombinant DAAO at 520 nm spectral modification by st... 23631755

Literature References

PubMed DOI Target Context # Activities
23631755 10.1021/jm4002583 Rattus norvegicus 10
23631755 10.1021/jm4002583 D-amino-acid oxidase 8
18455394 10.1016/j.bmcl.2008.04.020 D-aspartate oxidase 1
18455394 10.1016/j.bmcl.2008.04.020 D-amino-acid oxidase 1
23631755 10.1021/jm4002583 Mus musculus 1
23631755 10.1021/jm4002583 Cerebellum 1

Data from ChEMBL 36 via Core Engine