Compound Detail
CHEMBL3114048
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Cc1cc(C)cc(Cn2c(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3Cl)nc3ccc(Cl)cc32)c1
Basic Information
| ChEMBL ID | CHEMBL3114048 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUULHRKOOHRZAX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
548.5
MW (Da)
6.14
ALogP
6
HBA
1
HBD
81.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 4.15 | 4.15 | 70550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 70550.0 | nM | 4.15 | Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p... | 24457088 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24457088 | 10.1016/j.bmc.2013.12.045 | Human immunodeficiency virus 1 | 2 |
| 24457088 | 10.1016/j.bmc.2013.12.045 | Human immunodeficiency virus 2 | 1 |
| 24457088 | 10.1016/j.bmc.2013.12.045 | Unchecked | 1 |
| 24457088 | 10.1016/j.bmc.2013.12.045 | MT4 | 1 |
| 24457088 | 10.1016/j.bmc.2013.12.045 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine