Compound Detail
CHEMBL3963461
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Cc1cc(C)c(Oc2nc(NC3CCN(Cc4ccc(S(N)(=O)=O)cc4)CC3)nc3ccsc23)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL3963461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWWSISZUIYHHPO-UHFFFAOYSA-N |
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
537.7
MW (Da)
5.13
ALogP
8
HBA
2
HBD
110.4
PSA (Ų)
0.34
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 5.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.45 | 5.2986 | 3552.0 | 7 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 3552.0 | nM | 5.45 | Antiviral activity against wild type HIV1 3B harboring reverse transcriptase inf... | 27541578 |
| NON-PROTEIN TARGET | EC50 | = | 4519.0 | nM | 5.34 | Antiviral activity against HIV1 3B harboring reverse transcriptase L100I mutant ... | 27541578 |
| NON-PROTEIN TARGET | EC50 | = | 4547.0 | nM | 5.34 | Antiviral activity against HIV1 3B harboring reverse transcriptase F227L/V106A d... | 27541578 |
| NON-PROTEIN TARGET | EC50 | = | 4845.0 | nM | 5.32 | Antiviral activity against HIV1 3B harboring reverse transcriptase Y181C mutant ... | 27541578 |
| NON-PROTEIN TARGET | EC50 | = | 4937.0 | nM | 5.31 | Antiviral activity against HIV1 3B harboring reverse transcriptase K103N mutant ... | 27541578 |
| NON-PROTEIN TARGET | EC50 | = | 5505.0 | nM | 5.26 | Antiviral activity against HIV1 3B harboring reverse transcriptase E138K mutant ... | 27541578 |
| NON-PROTEIN TARGET | EC50 | = | 8471.0 | nM | 5.07 | 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 |
Data from ChEMBL 36 via Core Engine