Compound Detail
CHEMBL363096
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CCC1(C)Oc2ccc3c(C)cc(=O)oc3c2[C@@H](OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL363096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTJILJTVBCCKHD-FYBSZWHESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
650.7
MW (Da)
5.40
ALogP
11
HBA
0
HBD
144.6
PSA (Ų)
0.23
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus CHEMBL613758 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus | EC50 | = | 220.0 | nM | 6.66 | Concentration required to inhibit 50% of HIV (human immunodeficiency virus) repl... | 15501055 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15501055 | 10.1016/j.bmcl.2004.09.032 | H9 | 1 |
| 15501055 | 10.1016/j.bmcl.2004.09.032 | Human immunodeficiency virus | 1 |
| 15501055 | 10.1016/j.bmcl.2004.09.032 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine