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Compound Detail

CHEMBL2375520

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Oc1noc2cc(Cl)c(Cl)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2375520
Phase Preclinical
Structure Type MOL
InChI Key IEAQWYJSDRWQBA-UHFFFAOYSA-N
2
Targets
8
Activities
4
Assay Types
6
PK Parameters
5
Publications
0
Known Names

Molecular Properties

204.0
MW (Da)
2.84
ALogP
3
HBA
1
HBD
46.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H3Cl2NO2
MW 204.01
Aromatic Rings 2
Heavy Atoms 12
NP-Likeness -0.98

Activity Summary

Kd 5 meas. best 5.72
EC50 1 meas. best 5.82
IC50 1 meas. best 8.51
Ki 1 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-amino-acid oxidase
CHEMBL5485
 Ki 8.77 8.77 1.7 1
D-amino-acid oxidase
CHEMBL5485
 IC50 8.51 8.51 3.1 1
Rattus norvegicus
CHEMBL376
 EC50 5.82 5.82 1500.0 1
D-amino-acid oxidase
CHEMBL5485
 Kd 5.72 5.464 1900.0 5

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.13 - Rattus norvegicus
Fu 0.103 - Rattus norvegicus
Fu 0.714 - Rattus norvegicus
Fu 0.00445 - Rattus norvegicus
Fu 0.105 - Rattus norvegicus
Fu 0.153 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D-amino-acid oxidase Ki = 1.7 nM 8.77 Competitive inhibition of human recombinant DAAO by Michaelis-Menten plot analys... 23631755
D-amino-acid oxidase IC50 = 3.09 nM 8.51 Competitive inhibition of human recombinant DAAO after 1 hr by coupled enzyme as... 23631755
Rattus norvegicus EC50 = 1500.0 nM 5.82 Inhibition of DAAO in ip dosed Sprague-Dawley rat assessed as cerebellum concent... 23631755
D-amino-acid oxidase Kd = 1900.0 nM 5.72 Binding affinity to human recombinant DAAO by stopped flow spectrophotometric an... 23631755
D-amino-acid oxidase Kd = 3600.0 nM 5.44 Binding affinity to human recombinant DAAO at 362 nm spectral modification by sp... 23631755
D-amino-acid oxidase Kd = 4000.0 nM 5.4 Binding affinity to human recombinant DAAO at 395 nm spectral modification by sp... 23631755
D-amino-acid oxidase Kd = 4200.0 nM 5.38 Binding affinity to human recombinant DAAO at 444 nm spectral modification by sp... 23631755
D-amino-acid oxidase Kd = 4200.0 nM 5.38 Binding affinity to human recombinant DAAO at 498 nm spectral modification by sp... 23631755

Literature References

PubMed DOI Target Context # Activities
31732255 10.1016/j.ejmech.2019.111813 ADMET 18
23631755 10.1021/jm4002583 D-amino-acid oxidase 7
23631755 10.1021/jm4002583 Mus musculus 1
23631755 10.1021/jm4002583 Cerebellum 1
23631755 10.1021/jm4002583 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine