Compound Detail
CHEMBL4754803
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COc1ccc(Nc2nc(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c2C)cc1
Basic Information
| ChEMBL ID | CHEMBL4754803 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUNHEGLFVGJONL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
6.68
ALogP
5
HBA
2
HBD
80.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 220.0 | nM | 6.66 | Antiviral activity against wild type HIV-1 infected in human MT4 cells by MTT as... | 33316407 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33316407 | 10.1016/j.bmcl.2020.127742 | Human immunodeficiency virus 1 | 2 |
| 33316407 | 10.1016/j.bmcl.2020.127742 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine