Compound Detail
CHEMBL3138302
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CC(O)(c1ccncc1Cl)[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 | CHEMBL3138302 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSFZJORHXRNDIL-GAEMRWNASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
432.1
MW (Da)
5.96
ALogP
3
HBA
2
HBD
53.4
PSA (Ų)
0.61
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 50000.0 | nM | 4.3 | In vitro inhibitory concentration against Trypanosoma cruzi intracellular amasti... | 14561091 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14561091 | 10.1021/jm021114j | Leishmania amazonensis | 14 |
| 14561091 | 10.1021/jm021114j | ADMET | 2 |
| 14561091 | 10.1021/jm021114j | Cycloartenol-C-24-methyltransferase | 1 |
| 14561091 | 10.1021/jm021114j | Leishmania donovani | 1 |
Data from ChEMBL 36 via Core Engine