Compound Detail
CHEMBL5190430
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Basic Information
| ChEMBL ID | CHEMBL5190430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVDABMRVUVJJDL-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
7
PK Parameters
3
Publications
0
Known Names
Molecular Properties
293.7
MW (Da)
1.88
ALogP
4
HBA
2
HBD
89.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.25
IC50 1 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D-amino-acid oxidase CHEMBL5485 | IC50 | 7.01 | 7.01 | 98.0 | 1 |
| D-amino-acid oxidase CHEMBL2331068 | EC50 | 6.25 | 6.25 | 560.0 | 1 |
| D-amino-acid oxidase CHEMBL5485 | EC50 | 6.06 | 6.06 | 880.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 14.0 | mL.min-1.g-1 | Mus musculus |
| CL | 0.037 | mL.min-1.kg-1 | Mus musculus |
| F | 42.0 | % | Mus musculus |
| Fu | 0.05 | - | Mus musculus |
| Fu | 0.09 | - | Mus musculus |
| T1/2 | 1.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D-amino-acid oxidase | IC50 | = | 98.0 | nM | 7.01 | Inhibition of recombinant full length human DAO preincubated with compound for 2... | 35482677 |
| D-amino-acid oxidase | EC50 | = | 560.0 | nM | 6.25 | Inhibition of full length mouse DAO transfected with CHO-K1 cells incubated for ... | 35482677 |
| D-amino-acid oxidase | EC50 | = | 880.0 | nM | 6.06 | Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30... | 35482677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35482677 | 10.1021/acs.jmedchem.2c00118 | ADMET | 18 |
| 35482677 | 10.1021/acs.jmedchem.2c00118 | D-amino-acid oxidase | 3 |
| 35482677 | 10.1021/acs.jmedchem.2c00118 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine