Compound Detail
CHEMBL477921
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Basic Information
| ChEMBL ID | CHEMBL477921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUWSBAZQOGXKJK-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
260.2
MW (Da)
1.77
ALogP
6
HBA
4
HBD
111.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.3
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase CHEMBL2095186 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.73 | 4.73 | 18500.0 | 1 |
| Oxidized purine nucleoside triphosphate hydrolase CHEMBL3708265 | IC50 | 4.24 | 4.24 | 57000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase | IC50 | = | 5000.0 | nM | 5.3 | High Throughput Screening Assay: The purified Na/K-ATPase was prepared from pig ... | - |
| HCT-116 | IC50 | = | 18500.0 | nM | 4.73 | Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay | 30684866 |
| Oxidized purine nucleoside triphosphate hydrolase | IC50 | = | 57000.0 | nM | 4.24 | Inhibition of recombinant C-terminal 6xHis-tagged MTH1 (3 to 156 residues) (unkn... | 30771603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1517742 | 10.1021/np50083a025 | Angiotensin-converting enzyme | 5 |
| 30684866 | 10.1016/j.ejmech.2019.01.028 | HCT-116 | 1 |
| 30771603 | 10.1016/j.ejmech.2019.02.011 | Oxidized purine nucleoside triphosphate hydrolase | 1 |
Data from ChEMBL 36 via Core Engine