Compound Detail
CHEMBL3137910
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COC(=O)C1C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@]23O[C@@H]3C1=O
Basic Information
| ChEMBL ID | CHEMBL3137910 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOAXCALWNZDPTE-NHNXKMDDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
362.5
MW (Da)
2.49
ALogP
5
HBA
1
HBD
76.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Protein Tat CHEMBL4609 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of HIV replication in H9 cells. | 7650672 |
| Protein Tat | IC50 | = | 3600.0 | nM | 5.44 | The compound was tested for inhibition of HIV-1 replication in SW480 cells using... | 7650672 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7650672 | 10.1021/jm00017a003 | Protein Tat | 1 |
| 7650672 | 10.1021/jm00017a003 | Human immunodeficiency virus 1 | 1 |
| 7650672 | 10.1021/jm00017a003 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine