Compound Detail
CHEMBL5081928
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CCc1cccc(CC)c1-c1cc(-c2ccc3c4c(ccnc24)CCO3)c(C(OC(C)(C)C)C(=O)O)c(C)n1
Basic Information
| ChEMBL ID | CHEMBL5081928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFKOCXOCCCKVII-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
524.7
MW (Da)
7.27
ALogP
5
HBA
1
HBD
81.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.72
IC50 1 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.72 | 6.72 | 190.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 190.0 | nM | 6.72 | Antiviral activity against recombinant HIV1 NLRep-Rluc harbouring polymorphic T1... | 35235334 |
| Unchecked | IC50 | = | 100000.0 | nM | 4.0 | Displacement of [3H](S)-2-(tert-butoxy)-2-(2-methyl-4-(p-tolyl)quinolin-3-yl)ace... | 35235334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35235334 | 10.1021/acs.jmedchem.1c02169 | Unchecked | 1 |
| 35235334 | 10.1021/acs.jmedchem.1c02169 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine