Compound Detail
CHEMBL3138308
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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 | CHEMBL3138308 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNRARNRVPKLSLW-KHKDOVFPSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
397.6
MW (Da)
5.31
ALogP
3
HBA
2
HBD
53.4
PSA (Ų)
0.71
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania amazonensis CHEMBL612877 | IC50 | 6.0 | 5.97 | 1000.0 | 2 |
| ADMET CHEMBL612558 | IC50 | 5.99 | 5.14 | 1030.0 | 3 |
| Leishmania donovani CHEMBL367 | IC50 | 4.84 | 4.84 | 14600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania amazonensis | IC50 | = | 1000.0 | nM | 6.0 | In vitro inhibitory concentration against Leishmania amazonensis intracellular a... | 14561091 |
| ADMET | IC50 | = | 1030.0 | nM | 5.99 | In vitro inhibitory concentration against Trypanosoma cruzi epimastigotes | 14561091 |
| Leishmania amazonensis | IC50 | = | 1140.0 | nM | 5.94 | In vitro inhibitory concentration against Leishmania amazonensis promastigotes | 14561091 |
| ADMET | IC50 | = | 11300.0 | nM | 4.95 | Evaluated for its toxicity against KB cells | 14561091 |
| Leishmania donovani | IC50 | = | 14600.0 | nM | 4.84 | In vitro inhibitory concentration against Leishmania donovani intracellular amas... | 14561091 |
| ADMET | IC50 | = | 32900.0 | nM | 4.48 | In vitro inhibitory concentration against Trypanosoma cruzi intracellular amasti... | 14561091 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14561091 | 10.1021/jm021114j | Leishmania amazonensis | 23 |
| 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