Compound Detail
CHEMBL130225
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C[C@@H]1CC[C@H]2[C@@H](CCCc3ccc(Cl)cc3)CO[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
Basic Information
| ChEMBL ID | CHEMBL130225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKLRQGBISBQRKI-YEMUDNHFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
406.9
MW (Da)
5.52
ALogP
4
HBA
0
HBD
36.9
PSA (Ų)
0.62
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 5.31 | 5.305 | 4900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 4900.0 | nM | 5.31 | Antileishmanial activity of compound against leishmania donovani was determined ... | 13678403 |
| Leishmania donovani | IC50 | = | 5000.0 | nM | 5.3 | Antimicrobial activity against Leishmania donovani | 20185316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8863791 | 10.1021/jm9603577 | Plasmodium falciparum | 2 |
| 8863791 | 10.1021/jm9603577 | No relevant target | 2 |
| 13678403 | 10.1021/jm030181q | Leishmania donovani | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Leishmania donovani | 1 |
Data from ChEMBL 36 via Core Engine