Compound Detail
CHEMBL11859
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CC1(C)Oc2ccc(C#N)cc2[C@@H](N(Cc2ncc[nH]2)c2ccc(Cl)cc2)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL11859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMIKIPXIDLITMP-RTWAWAEBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
408.9
MW (Da)
4.21
ALogP
5
HBA
2
HBD
85.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitochondrial complex V; ATP synthase CHEMBL612444 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitochondrial complex V; ATP synthase | IC50 | = | 240.0 | nM | 6.62 | Inhibitory concentration towards rat mitochondrial F1F0 ATP hydrolase using a py... | 14971888 |
| Unchecked | IC50 | = | 3800.0 | nM | 5.42 | Inhibitory concentration towards rat mitochondrial F1F0-ATP synthase using a hex... | 14971888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9016325 | 10.1021/jm9605905 | Rattus norvegicus | 2 |
| 14971888 | 10.1021/jm030291x | Mitochondrial complex V; ATP synthase | 1 |
| 14971888 | 10.1021/jm030291x | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine