Compound Detail
CHEMBL2088489
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C=C1CC[C@@H]2[C@]3(C)COC(c4ccc(O)cc4O)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2088489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKEBLHMVLNPGLV-ZMUYVZAVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
4.13
ALogP
7
HBA
3
HBD
105.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.96 | 5.96 | 1090.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 1090.0 | nM | 5.96 | Antiviral activity against HIV1 in human TZM-bl cells assessed as viral infectiv... | 22858223 |
| Human immunodeficiency virus 1 | IC50 | = | 1096.48 | nM | 5.96 | Antiviral activity against HIV1 in human TZM-bl cells assessed as viral infectiv... | 22858223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22858223 | 10.1016/j.ejmech.2012.07.030 | ADMET | 2 |
| 22858223 | 10.1016/j.ejmech.2012.07.030 | Human immunodeficiency virus 1 | 2 |
Data from ChEMBL 36 via Core Engine