Compound Detail
CHEMBL2069130
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CC(O)(C1CCCCN1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL2069130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXHPRGWXTHSUDR-XKVHWBFUSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
403.6
MW (Da)
4.90
ALogP
3
HBA
3
HBD
52.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania amazonensis CHEMBL612877 | IC50 | 8.0 | 7.5 | 10.0 | 2 |
| Cycloartenol-C-24-methyltransferase CHEMBL4264 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 6.03 | 5.36 | 940.0 | 3 |
| Leishmania donovani CHEMBL367 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania amazonensis | IC50 | = | 10.0 | nM | 8.0 | In vitro inhibitory concentration against Leishmania amazonensis intracellular a... | 14561091 |
| Cycloartenol-C-24-methyltransferase | IC50 | = | 28.0 | nM | 7.55 | In vitro inhibitory concentration against Leishmania major Sterol 24-C-methyltra... | 14561091 |
| Leishmania amazonensis | IC50 | = | 100.0 | nM | 7.0 | In vitro inhibitory concentration against Leishmania amazonensis promastigotes | 14561091 |
| ADMET | IC50 | = | 940.0 | nM | 6.03 | In vitro inhibitory concentration against Trypanosoma cruzi epimastigotes | 14561091 |
| ADMET | IC50 | = | 7400.0 | nM | 5.13 | In vitro inhibitory concentration against Trypanosoma cruzi intracellular amasti... | 14561091 |
| Leishmania donovani | IC50 | = | 8900.0 | nM | 5.05 | In vitro inhibitory concentration against Leishmania donovani intracellular amas... | 14561091 |
| ADMET | IC50 | = | 11900.0 | nM | 4.92 | Evaluated for its toxicity against KB cells | 14561091 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14561091 | 10.1021/jm021114j | Leishmania amazonensis | 20 |
| 14561091 | 10.1021/jm021114j | ADMET | 3 |
| 14561091 | 10.1021/jm021114j | Cycloartenol-C-24-methyltransferase | 1 |
| 14561091 | 10.1021/jm021114j | Leishmania donovani | 1 |
Data from ChEMBL 36 via Core Engine