Compound Detail
CHEMBL4759261
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Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccc(O)c3)[nH]c3ccc(Cl)cc23)c1
Basic Information
| ChEMBL ID | CHEMBL4759261 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQQGVQGTLFBXEP-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
469.0
MW (Da)
4.91
ALogP
4
HBA
3
HBD
99.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
EC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 8.7 | 7.935 | 2.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.96 | 7.46 | 11.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.48 | 7.415 | 33.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV-1 p66/p51... | 32883642 |
| Human immunodeficiency virus 1 | EC50 | = | 11.0 | nM | 7.96 | Antiviral activity against HIV1 harboring RT Y181C mutant infected in human MT4 ... | 32883642 |
| Unchecked | IC50 | = | 33.0 | nM | 7.48 | Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV-1 p66/p51... | 32883642 |
| Unchecked | IC50 | = | 45.0 | nM | 7.35 | Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV-1 p66/p51... | 32883642 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 68.0 | nM | 7.17 | Inhibition of RNA-dependent DNA polymerase activity of wild type recombinant HIV... | 32883642 |
| Human immunodeficiency virus 1 | EC50 | = | 110.0 | nM | 6.96 | Antiviral activity against HIV1 harboring RT K103N/Y181C double mutant infected ... | 32883642 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32883642 | 10.1016/j.ejmech.2020.112696 | Human immunodeficiency virus 1 | 10 |
| 32883642 | 10.1016/j.ejmech.2020.112696 | Unchecked | 3 |
| 32883642 | 10.1016/j.ejmech.2020.112696 | Human immunodeficiency virus type 1 reverse transcriptase | 2 |
| 32883642 | 10.1016/j.ejmech.2020.112696 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine