Compound Detail
CHEMBL3937708
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Basic Information
| ChEMBL ID | CHEMBL3937708 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTQJIGODKGILKS-UHFFFAOYSA-N |
2
Targets
7
Activities
2
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
236.7
MW (Da)
1.72
ALogP
3
HBA
2
HBD
66.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.92
EC50 2 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D-amino-acid oxidase CHEMBL2331068 | EC50 | 8.38 | 8.38 | 4.2 | 1 |
| D-amino-acid oxidase CHEMBL5485 | IC50 | 7.92 | 7.89 | 12.0 | 5 |
| D-amino-acid oxidase CHEMBL5485 | EC50 | 7.54 | 7.54 | 29.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.6 | mL.min-1.kg-1 | Mus musculus |
| F | 51.0 | % | Mus musculus |
| Fu | 0.001 | - | Mus musculus |
| Fu | 0.0002 | - | Mus musculus |
| T1/2 | 2.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D-amino-acid oxidase | EC50 | = | 4.2 | nM | 8.38 | Inhibition of full length mouse DAO transfected with CHO-K1 cells incubated for ... | 35482677 |
| D-amino-acid oxidase | IC50 | = | 12.0 | nM | 7.92 | In Vitro DAAO Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmac... | - |
| D-amino-acid oxidase | IC50 | = | 12.0 | nM | 7.92 | Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutical Compan... | - |
| D-amino-acid oxidase | IC50 | = | 12.0 | nM | 7.92 | In Vitro DAAO Enzyme Assay: The functional activity of compounds inhibiting the ... | - |
| D-amino-acid oxidase | IC50 | = | 12.0 | nM | 7.92 | In Vitro Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutic... | - |
| D-amino-acid oxidase | IC50 | = | 17.0 | nM | 7.77 | Inhibition of recombinant full length human DAO preincubated with compound for 2... | 35482677 |
| D-amino-acid oxidase | EC50 | = | 29.0 | nM | 7.54 | 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 | 11 |
| 35482677 | 10.1021/acs.jmedchem.2c00118 | D-amino-acid oxidase | 3 |
| 35482677 | 10.1021/acs.jmedchem.2c00118 | Peroxidase C1A | 1 |
Data from ChEMBL 36 via Core Engine