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Compound Detail

CHEMBL445990

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Oc1noc2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL445990
Phase Preclinical
Structure Type MOL
InChI Key SJAPSPJRTQCDNO-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
16
PK Parameters
18
Publications
0
Known Names

Molecular Properties

169.6
MW (Da)
2.19
ALogP
3
HBA
1
HBD
46.3
PSA (Ų)
0.66
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 C7H4ClNO2
MW 169.57
Aromatic Rings 2
Heavy Atoms 11
NP-Likeness -1.14

Activity Summary

IC50 7 meas. best 7.76
Kd 4 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-amino-acid oxidase
CHEMBL5485
 Kd 7.89 7.83 13.0 3
D-amino-acid oxidase
CHEMBL5485
 IC50 7.76 7.145 17.2 4
D-amino-acid oxidase
CHEMBL5756
 IC50 7.05 7.05 90.0 1
D-amino-acid oxidase
CHEMBL6172
 IC50 6.73 6.705 188.0 2
D-amino-acid oxidase
CHEMBL6172
 Kd 6.06 6.06 870.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 340.0 ng.hr.mL-1 Rattus norvegicus
AUC 139.0 ng.hr.mL-1 Mus musculus
CL 4.7 mL.min-1.g-1 Homo sapiens
CL 5.0 mL.min-1.kg-1 Rattus norvegicus
CL 10.0 mL.min-1.kg-1 Mus musculus
Cmax 1881.23 nM Rattus norvegicus
Cmax 1344.58 nM Mus musculus
F 28.0 % Rattus norvegicus
F 29.0 % Mus musculus
T1/2 0.1667 hr Homo sapiens
T1/2 2.0 hr Rattus norvegicus
T1/2 1.0 hr Mus musculus
Tmax 0.5 hr Rattus norvegicus
Tmax 0.25 hr Mus musculus
Vd 0.3 L.kg-1 Rattus norvegicus
Vd 0.2 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 Kd = 13.0 nM 7.89 Binding affinity to human recombinant DAAO by kinetic study scintillation proxim... 21880399
D-amino-acid oxidase Kd = 14.0 nM 7.85 Binding affinity to human recombinant DAAO by isothermal titration calorimeter a... 21880399
D-amino-acid oxidase IC50 = 17.2 nM 7.76 Inhibition of human recombinant DAAO expressed in Escherichia coli assessed as H... 21880399
D-amino-acid oxidase Kd = 18.0 nM 7.75 Binding affinity to human recombinant DAAO by steady state study scintillation p... 21880399
D-amino-acid oxidase IC50 = 27.0 nM 7.57 Inhibition of human DAAO using D-KYN as substrate preincubated for 20 mins follo... 29472125
D-amino-acid oxidase IC50 = 90.0 nM 7.05 Inhibition of rat spinal DAAO using D-alanine as substrate assessed as pyruvate ... 27089209
D-amino-acid oxidase IC50 = 110.0 nM 6.96 Inhibition of human recombinant DAAO using D-alanine as substrate assessed as py... 27089209
D-amino-acid oxidase IC50 = 188.0 nM 6.73 Inhibition of pig D-amino acid oxidase 18507366
D-amino-acid oxidase IC50 = 210.0 nM 6.68 Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate ass... 27089209
D-amino-acid oxidase IC50 = 507.0 nM 6.29 Inhibition of human DAO 18455394
D-amino-acid oxidase Kd = 870.0 nM 6.06 Binding affinity to pig kidney DAAO by ITC method 29472125

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 Plasma 6
21880399 10.1016/j.ejmech.2011.04.023 D-amino-acid oxidase 5
21880399 10.1016/j.ejmech.2011.04.023 No relevant target 5
27089209 10.1016/j.ejmech.2016.04.017 D-amino-acid oxidase 3
18507366 10.1021/jm800200u Rattus norvegicus 3
21880399 10.1016/j.ejmech.2011.04.023 Caco-2 2
29472125 10.1016/j.bmc.2018.02.004 D-amino-acid oxidase 2
25408840 10.1021/ml500335z ADMET 2
21880399 10.1016/j.ejmech.2011.04.023 Nucleic Acid 2
21880399 10.1016/j.ejmech.2011.04.023 MDCK 1
21880399 10.1016/j.ejmech.2011.04.023 Liver microsomes 1
18455394 10.1016/j.bmcl.2008.04.020 D-aspartate 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
19438227 10.1021/jm900128w No relevant target 1
18507366 10.1021/jm800200u D-amino-acid oxidase 1
18455394 10.1016/j.bmcl.2008.04.020 D-amino-acid oxidase 1

Data from ChEMBL 36 via Core Engine