Compound Detail
CHEMBL186953
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CC(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL186953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWLCHHQWRPPGFB-RKBIRBBZSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
572.9
MW (Da)
8.13
ALogP
4
HBA
2
HBD
83.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.77
IC50 1 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.77 | 8.77 | 1.7 | 1 |
| H9 CHEMBL614806 | IC50 | 4.57 | 4.57 | 26990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1.7 | nM | 8.77 | Concentration required to inhibit 50% of HIV-1 (human immunodeficiency virus-1) ... | 15501054 |
| H9 | IC50 | = | 26990.0 | nM | 4.57 | Concentration required to produce 50% toxicity against mock-infected H9 cells | 15501054 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15501054 | 10.1016/j.bmcl.2004.09.033 | H9 | 1 |
| 15501054 | 10.1016/j.bmcl.2004.09.033 | Human immunodeficiency virus 1 | 1 |
| 15501054 | 10.1016/j.bmcl.2004.09.033 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine