Compound Detail
CHEMBL443399
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Basic Information
| ChEMBL ID | CHEMBL443399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIUYMCVADDVTRZ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
179.2
MW (Da)
1.37
ALogP
2
HBA
2
HBD
53.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Kd 1 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D-amino-acid oxidase CHEMBL5485 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| D-amino-acid oxidase CHEMBL5485 | Kd | 7.42 | 7.42 | 38.0 | 1 |
| D-amino-acid oxidase CHEMBL5756 | IC50 | 5.84 | 5.84 | 1445.0 | 1 |
| D-aspartate oxidase CHEMBL5887 | IC50 | 4.65 | 4.65 | 22400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 4208.76 | nM | Rattus norvegicus |
| F | 38.0 | % | Rattus norvegicus |
| T1/2 | 5.4 | hr | Rattus norvegicus |
| Vd | 1.2 | ml/min.Kg | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D-amino-acid oxidase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as d... | 19438227 |
| D-amino-acid oxidase | Kd | = | 38.0 | nM | 7.42 | Binding affinity to biotinylated human recombinant DAAO by Biacore assay | 19438227 |
| D-amino-acid oxidase | IC50 | = | 1445.0 | nM | 5.84 | Inhibition of rat recombinant DAAO expressed in sf9 insect cells assessed as deg... | 19438227 |
| D-aspartate oxidase | IC50 | = | 22400.0 | nM | 4.65 | Inhibition of human recombinant DDO expressed in sf9 insect cells assessed as de... | 19438227 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19438227 | 10.1021/jm900128w | Rattus norvegicus | 5 |
| 19438227 | 10.1021/jm900128w | D-amino-acid oxidase | 3 |
| 19438227 | 10.1021/jm900128w | Unchecked | 2 |
| 25408840 | 10.1021/ml500335z | ADMET | 2 |
| 25408840 | 10.1021/ml500335z | Liver microsome | 2 |
| 19438227 | 10.1021/jm900128w | D-aspartate oxidase | 1 |
Data from ChEMBL 36 via Core Engine