Compound Detail
CHEMBL523455
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CC(=O)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL523455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNTCMDLOMSFFPE-GXBJFGSMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
426.7
MW (Da)
6.96
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.49
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 5900.0 | nM | 5.23 | Antiviral activity against HIV1 3B infected in human HOG.R5 assessed as inhibiti... | 12608862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12608862 | 10.1021/np020379y | Human immunodeficiency virus 1 | 2 |
| 12608862 | 10.1021/np020379y | ADMET | 1 |
| 28783356 | 10.1021/acs.jnatprod.7b00375 | PANC-1 | 1 |
Data from ChEMBL 36 via Core Engine