Compound Detail
CHEMBL3581948
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C=C(COC(C)=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3581948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KINMTOIILIBWGA-BDNLLUJGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
482.8
MW (Da)
7.78
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.88 | 4.88 | 13100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 13100.0 | nM | 4.88 | Antiviral activity against HIV1 NL4.3-Ren infected in human MT2 cells assessed a... | 25927586 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25927586 | 10.1021/np501025r | Human immunodeficiency virus 1 | 2 |
| 25927586 | 10.1021/np501025r | MT2 | 1 |
| 25927586 | 10.1021/np501025r | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine