Compound Detail
CHEMBL3137861
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CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@]45OC4C(=O)C(S(C)(=O)=O)C[C@]5(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3137861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCWPVJGTBSGAHN-PWJFJUASSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
424.6
MW (Da)
2.68
ALogP
6
HBA
0
HBD
90.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| H9 CHEMBL614806 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Protein Tat CHEMBL4609 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of HIV-1 replication in H9 cells infected with three different concen... | 8410982 |
| Protein Tat | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of HIV-1 nuclear regulatory protein Tat | 8410982 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8410982 | 10.1021/jm00070a014 | Protein Tat | 1 |
| 8410982 | 10.1021/jm00070a014 | H9 | 1 |
| 8410982 | 10.1021/jm00070a014 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine