Compound Detail
CHEMBL3137911
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C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)C(C(N)=O)C[C@]35C)[C@@H]1CC[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL3137911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJPCXOXBOKWIJL-MRJWGERDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
347.5
MW (Da)
1.80
ALogP
4
HBA
2
HBD
92.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Protein Tat CHEMBL4609 | IC50 | 4.84 | 4.84 | 14300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of HIV replication in H9 cells. | 7650672 |
| Protein Tat | IC50 | = | 14300.0 | nM | 4.84 | 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