Compound Detail
CHEMBL95108
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Basic Information
| ChEMBL ID | CHEMBL95108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRJUJZNGVQRIJL-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
4.47
ALogP
5
HBA
1
HBD
60.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.43
Ki 1 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sus scrofa CHEMBL613488 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Potassium-transporting ATPase alpha chain 1 CHEMBL3919 | Ki | 6.54 | 6.54 | 290.0 | 1 |
| Potassium-transporting ATPase alpha chain 1 CHEMBL3919 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sus scrofa | IC50 | = | 37.0 | nM | 7.43 | In vitro inhibition of [14C]- aminopyrine accumulation was determined in gastric... | 2153816 |
| Potassium-transporting ATPase alpha chain 1 | Ki | = | 290.0 | nM | 6.54 | Binding affinity of compound towards H+/K+ ATPase for activation was determined | 2153816 |
| Potassium-transporting ATPase alpha chain 1 | IC50 | = | 850.0 | nM | 6.07 | In vitro inhibition of H+/K+ ATPase activity was determined in gastric vesicles ... | 2153816 |
| Unchecked | IC50 | = | 3000.0 | nM | 5.52 | Tested for reversible inhibition against gastric H+/K+-ATPase isolated from porc... | 8410997 |
| Rattus norvegicus | IC50 | = | 4000.0 | nM | 5.4 | Tested for inhibition of bone resorption by osteoclasts in a bone slice assay in... | 8410997 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8410997 | 10.1021/jm00071a014 | Rattus norvegicus | 13 |
| 8410997 | 10.1021/jm00071a014 | Unchecked | 3 |
| 2153816 | 10.1021/jm00164a010 | Potassium-transporting ATPase alpha chain 1 | 2 |
| - | 10.1016/0960-894X(95)00069-6 | ADMET | 1 |
| 2153816 | 10.1021/jm00164a010 | Sus scrofa | 1 |
| 2153816 | 10.1021/jm00164a010 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine