Compound Detail
CHEMBL444173
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Basic Information
| ChEMBL ID | CHEMBL444173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLDQYRDCPNBPII-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
135.1
MW (Da)
1.53
ALogP
3
HBA
1
HBD
46.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 6.36
IC50 2 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D-amino-acid oxidase CHEMBL5485 | IC50 | 6.38 | 6.38 | 418.0 | 1 |
| D-amino-acid oxidase CHEMBL6172 | Kd | 6.36 | 6.36 | 440.0 | 1 |
| D-amino-acid oxidase CHEMBL6172 | IC50 | 5.73 | 5.73 | 1880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D-amino-acid oxidase | IC50 | = | 418.0 | nM | 6.38 | Inhibition of human DAAO using D-KYN as substrate preincubated for 20 mins follo... | 29472125 |
| D-amino-acid oxidase | Kd | = | 440.0 | nM | 6.36 | Binding affinity to pig kidney DAAO by ITC method | 29472125 |
| D-amino-acid oxidase | IC50 | = | 1880.0 | nM | 5.73 | Inhibition of pig D-amino acid oxidase | 18507366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27959531 | 10.1021/acs.jmedchem.6b01167 | D-3-phosphoglycerate dehydrogenase | 2 |
| 29472125 | 10.1016/j.bmc.2018.02.004 | D-amino-acid oxidase | 2 |
| 18507366 | 10.1021/jm800200u | D-amino-acid oxidase | 1 |
| 33756126 | 10.1016/j.ejmech.2021.113379 | D-3-phosphoglycerate dehydrogenase | 1 |
Data from ChEMBL 36 via Core Engine