Compound Detail
CHEMBL454495
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C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL454495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZQFWNFLNUQVOB-KVVGEXSSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
584.8
MW (Da)
8.14
ALogP
4
HBA
2
HBD
100.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.51 | 4.51 | 30700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 30700.0 | nM | 4.51 | Antiviral activity against HIV1 3B isolate replication in human H9 cells assesse... | 11141100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11141100 | 10.1021/np990633v | Human immunodeficiency virus 1 | 1 |
| 11141100 | 10.1021/np990633v | H9 | 1 |
Data from ChEMBL 36 via Core Engine