Compound Detail
CHEMBL3092880
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Cc1cc(/C=C2\SC(=S)N(Cc3ccccc3C(F)(F)F)C2=O)c(C)n1-c1ccc(O)c(C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL3092880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZUZUMNNBDJHLY-FBHDLOMBSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
5.92
ALogP
6
HBA
2
HBD
82.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.65
EC50 1 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.65 | 4.645 | 22600.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.54 | 4.54 | 29100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 22600.0 | nM | 4.65 | Inhibition of HIV-1 gp41-mediated 6-helix bundle formation after 30 mins by sand... | 23673219 |
| Unchecked | IC50 | = | 23050.0 | nM | 4.64 | Inhibition of HIV-1 gp41 six-helix bundle formation incubated with N36 for 30 mi... | 35276425 |
| Human immunodeficiency virus 1 | EC50 | = | 29100.0 | nM | 4.54 | Antiviral activity against HIV1 3B infected in human MT2 cells assessed as inhib... | 23673219 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23673219 | 10.1016/j.bmc.2013.04.046 | Unchecked | 2 |
| 23673219 | 10.1016/j.bmc.2013.04.046 | MT2 | 1 |
| 23673219 | 10.1016/j.bmc.2013.04.046 | Human immunodeficiency virus 1 | 1 |
| 35276425 | 10.1016/j.ejmech.2022.114217 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine