Compound Detail
CHEMBL495187
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Basic Information
| ChEMBL ID | CHEMBL495187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSDKFSDQDDGDRA-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
14
PK Parameters
14
Publications
0
Known Names
Molecular Properties
195.6
MW (Da)
1.89
ALogP
2
HBA
2
HBD
53.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.4
Kd 2 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D-amino-acid oxidase CHEMBL5485 | Kd | 8.6 | 8.375 | 2.5 | 2 |
| D-amino-acid oxidase CHEMBL5485 | IC50 | 8.4 | 8.225 | 4.0 | 2 |
| D-amino-acid oxidase CHEMBL5756 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Mushroom tyrosinase CHEMBL6066154 | IC50 | 4.03 | 4.03 | 92700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUClast | - | - | Rattus norvegicus |
| AUClast | - | - | Mus musculus |
| CL | 308.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 30.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 44.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | - | - | Rattus norvegicus |
| Cmax | 59.82 | nM | Mus musculus |
| F | 1.4 | % | Rattus norvegicus |
| F | 0.65 | % | Mus musculus |
| T1/2 | 2.0 | hr | Homo sapiens |
| Tmax | - | - | Rattus norvegicus |
| Tmax | 0.25 | hr | Mus musculus |
| Vd | 0.3 | L.kg-1 | Rattus norvegicus |
| Vd | 0.3 | 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 | = | 2.5 | nM | 8.6 | Binding affinity to human recombinant DAAO by isothermal titration calorimeter a... | 21880399 |
| D-amino-acid oxidase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as d... | 19438227 |
| D-amino-acid oxidase | Kd | = | 7.0 | nM | 8.15 | Binding affinity to human recombinant DAAO by steady state study scintillation p... | 21880399 |
| D-amino-acid oxidase | IC50 | = | 9.0 | nM | 8.05 | Inhibition of human recombinant DAAO expressed in Escherichia coli assessed as H... | 21880399 |
| D-amino-acid oxidase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of rat recombinant DAAO expressed in sf9 insect cells assessed as deg... | 19438227 |
| Mushroom tyrosinase | IC50 | = | 92700.0 | nM | 4.03 | Inhibition of mushroom tyrosinase using L-DOPA as substrate by spectrophotometri... | 38823727 |
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 | No relevant target | 6 |
| 21880399 | 10.1016/j.ejmech.2011.04.023 | Plasma | 6 |
| 21880399 | 10.1016/j.ejmech.2011.04.023 | D-amino-acid oxidase | 5 |
| 19438227 | 10.1021/jm900128w | D-amino-acid oxidase | 2 |
| 19438227 | 10.1021/jm900128w | Unchecked | 2 |
| 21880399 | 10.1016/j.ejmech.2011.04.023 | Nucleic Acid | 2 |
| 25408840 | 10.1021/ml500335z | ADMET | 2 |
| 25408840 | 10.1021/ml500335z | Liver microsome | 2 |
| 19438227 | 10.1021/jm900128w | D-aspartate oxidase | 1 |
| 21880399 | 10.1016/j.ejmech.2011.04.023 | 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 | Liver microsomes | 1 |
| 38823727 | 10.1016/j.bmcl.2024.129823 | Mushroom tyrosinase | 1 |
Data from ChEMBL 36 via Core Engine