Compound Detail
CHEMBL3786856
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C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3786856 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHQWHUPNDJYFGB-WECSNRJHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
625.9
MW (Da)
10.05
ALogP
2
HBA
1
HBD
57.6
PSA (Ų)
0.34
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.43 | 6.115 | 369.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 369.0 | nM | 6.43 | Antiviral activity against wild type HIV1 NL4-3 infected in human MT2 cells afte... | 26988305 |
| Human immunodeficiency virus 1 | EC50 | = | 1583.0 | nM | 5.8 | Antiviral activity against wild type HIV1 NL4-3 infected in human MT2 cells afte... | 26988305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26988305 | 10.1016/j.bmcl.2016.03.019 | Human immunodeficiency virus 1 | 2 |
| 26988305 | 10.1016/j.bmcl.2016.03.019 | MT2 | 1 |
Data from ChEMBL 36 via Core Engine