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Compound Detail

CHEMBL507614

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O=C(O)c1cc2sccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL507614
Phase Preclinical
Structure Type MOL
InChI Key PMHDSACGRKBACK-UHFFFAOYSA-N
3
Targets
17
Activities
4
Assay Types
15
PK Parameters
20
Publications
0
Known Names

Molecular Properties

167.2
MW (Da)
1.93
ALogP
2
HBA
2
HBD
53.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H5NO2S
MW 167.19
Aromatic Rings 2
Heavy Atoms 11
NP-Likeness -1.26

Activity Summary

IC50 9 meas. best 8.85
Kd 6 meas. best 8.22
EC50 1 meas. best 6.3
Ki 1 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-amino-acid oxidase
CHEMBL5485
 IC50 8.85 7.6557 1.4 7
D-amino-acid oxidase
CHEMBL5485
 Ki 8.46 8.46 3.5 1
D-amino-acid oxidase
CHEMBL5485
 Kd 8.22 6.845 6.0 6
Rattus norvegicus
CHEMBL376
 EC50 6.3 6.3 500.0 1
Unchecked
CHEMBL612545
 IC50 4.38 4.055 42000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1941.0 ng.hr.mL-1 Rattus norvegicus
AUC 302.0 ng.hr.mL-1 Mus musculus
CL 9.0 mL.min-1.kg-1 Rattus norvegicus
CL 21.0 mL.min-1.kg-1 Mus musculus
Cmax 3875.83 nM Rattus norvegicus
Cmax 2009.69 nM Mus musculus
F 100.0 % Rattus norvegicus
F 56.0 % Mus musculus
T1/2 0.1667 hr Homo sapiens
T1/2 2.0 hr Rattus norvegicus
T1/2 1.0 hr Mus musculus
Tmax 1.0 hr Rattus norvegicus
Tmax 0.25 hr Mus musculus
Vd 2.1 L.kg-1 Rattus norvegicus
Vd 0.4 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 = 1.4 nM 8.85 Inhibition of human recombinant DAAO after 30 mins by plate reader analysis 23566269
D-amino-acid oxidase Ki = 3.5 nM 8.46 Competitive inhibition of human recombinant DAAO by Michaelis-Menten plot analys... 23631755
D-amino-acid oxidase IC50 = 5.37 nM 8.27 Inhibition of DAAO (unknown origin) 23631755
D-amino-acid oxidase IC50 = 5.37 nM 8.27 Competitive inhibition of human recombinant DAAO after 1 hr by coupled enzyme as... 23631755
D-amino-acid oxidase Kd = 6.0 nM 8.22 Binding affinity to human recombinant DAAO by kinetic study scintillation proxim... 21880399
D-amino-acid oxidase IC50 = 11.9 nM 7.92 Inhibition of human recombinant DAAO expressed in Escherichia coli assessed as H... 21880399
D-amino-acid oxidase Kd = 19.0 nM 7.72 Binding affinity to human recombinant DAAO by isothermal titration calorimeter a... 21880399
D-amino-acid oxidase Kd = 33.0 nM 7.48 Binding affinity to human recombinant DAAO by steady state study scintillation p... 21880399
D-amino-acid oxidase Kd = 130.0 nM 6.89 Binding affinity to human recombinant DAAO at 490 nm spectral modification by sp... 23631755
D-amino-acid oxidase IC50 = 145.0 nM 6.84 Inhibition of human DAAO 21880399
D-amino-acid oxidase IC50 = 147.0 nM 6.83 Inhibition of DAAO (unknown origin) by cell based assay 23566269
D-amino-acid oxidase IC50 = 245.0 nM 6.61 Inhibition of human DAO 18455394
Rattus norvegicus EC50 = 500.0 nM 6.3 Inhibition of DAAO in ip dosed Sprague-Dawley rat assessed as cerebellum concent... 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
D-amino-acid oxidase Kd = 7000.0 nM 5.16 Binding affinity to human recombinant DAAO by stopped flow spectrophotometric an... 23631755
Unchecked IC50 = 42000.0 nM 4.38 Inhibition of Trypanosoma brucei 6PGDH expressed in Escherichia coli by spectros... 20598892
Unchecked IC50 = 185000.0 nM 3.73 Inhibition of Mycobacterium tuberculosis His6-tagged MabA expressed in Escherich... 32505086

Literature References

PubMed DOI Target Context # Activities
21880399 10.1016/j.ejmech.2011.04.023 Brain 8
21880399 10.1016/j.ejmech.2011.04.023 D-amino-acid oxidase 6
23631755 10.1021/jm4002583 D-amino-acid oxidase 6
21880399 10.1016/j.ejmech.2011.04.023 Plasma 6
21880399 10.1016/j.ejmech.2011.04.023 No relevant target 5
25408840 10.1021/ml500335z ADMET 2
23631755 10.1021/jm4002583 Rattus norvegicus 2
23631755 10.1021/jm4002583 Cerebellum 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
21880399 10.1016/j.ejmech.2011.04.023 Caco-2 2
23566269 10.1021/jm400095b D-amino-acid oxidase 2
21880399 10.1016/j.ejmech.2011.04.023 Nucleic Acid 2
21880399 10.1016/j.ejmech.2011.04.023 MDCK 1
32505086 10.1016/j.ejmech.2020.112440 Mycobacterium tuberculosis 1
18455394 10.1016/j.bmcl.2008.04.020 D-amino-acid oxidase 1
21880399 10.1016/j.ejmech.2011.04.023 Voltage-gated inwardly rectifying potassium channel KCNH2 1
21880399 10.1016/j.ejmech.2011.04.023 D-aspartate oxidase 1
20598892 10.1016/j.bmc.2010.05.077 Unchecked 1
18455394 10.1016/j.bmcl.2008.04.020 ADMET 1
18455394 10.1016/j.bmcl.2008.04.020 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine