Compound Detail
CHEMBL3982017
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CNS(=O)(=O)c1ccc(CN2CCC(Nc3nc(Oc4c(C)cc(C#N)cc4C)c4sccc4n3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL3982017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSISXZDHHBJVAE-UHFFFAOYSA-N |
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
4.96
ALogP
9
HBA
2
HBD
120.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 8.82 | 8.4357 | 1.5 | 7 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 1.5 | nM | 8.82 | Antiviral activity against wild type HIV1 3B harboring reverse transcriptase inf... | 27541578 |
| NON-PROTEIN TARGET | EC50 | = | 1.5 | nM | 8.82 | Antiviral activity against HIV1 3B harboring reverse transcriptase K103N mutant ... | 27541578 |
| NON-PROTEIN TARGET | EC50 | = | 4.1 | nM | 8.39 | Antiviral activity against HIV1 3B harboring reverse transcriptase F227L/V106A d... | 27541578 |
| NON-PROTEIN TARGET | EC50 | = | 4.5 | nM | 8.35 | Antiviral activity against HIV1 3B harboring reverse transcriptase L100I mutant ... | 27541578 |
| NON-PROTEIN TARGET | EC50 | = | 4.8 | nM | 8.32 | Antiviral activity against HIV1 3B harboring reverse transcriptase Y181C mutant ... | 27541578 |
| NON-PROTEIN TARGET | EC50 | = | 6.6 | nM | 8.18 | Antiviral activity against HIV1 3B harboring reverse transcriptase E138K mutant ... | 27541578 |
| NON-PROTEIN TARGET | EC50 | = | 6.8 | nM | 8.17 | Antiviral activity against HIV1 3B harboring reverse transcriptase Y188L mutant ... | 27541578 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27541578 | 10.1021/acs.jmedchem.6b00738 | NON-PROTEIN TARGET | 9 |
| 27541578 | 10.1021/acs.jmedchem.6b00738 | Unchecked | 8 |
| 27541578 | 10.1021/acs.jmedchem.6b00738 | Human immunodeficiency virus 1 | 3 |
Data from ChEMBL 36 via Core Engine