Compound Detail
CHEMBL316094
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Basic Information
| ChEMBL ID | CHEMBL316094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSDOAOBSEPIANH-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
305.4
MW (Da)
4.68
ALogP
3
HBA
0
HBD
22.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.09
IC50 2 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 6.46 | 5.88 | 350.0 | 2 |
| ADMET CHEMBL612558 | EC50 | 6.09 | 6.09 | 810.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.16 | 5.16 | 6900.0 | 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 | = | 350.0 | nM | 6.46 | Inhibition of HIV1 reverse transcriptase | 26116177 |
| ADMET | EC50 | = | 810.0 | nM | 6.09 | Effective concentration against 50% survival of HIV -1 infected cells relative t... | 8709096 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 5000.0 | nM | 5.3 | Compound was tested for Inhibition of HIV-1 RT activity. | 8709096 |
| Human immunodeficiency virus 1 | EC50 | = | 6900.0 | nM | 5.16 | Antiviral activity against HIV1 infected in human MT4 cells assessed as reductio... | 26116177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8709096 | 10.1021/jm950702c | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 8709096 | 10.1021/jm950702c | CEM-SS | 1 |
| 8709096 | 10.1021/jm950702c | ADMET | 1 |
| 26116177 | 10.1016/j.bmc.2015.06.016 | MT4 | 1 |
| 26116177 | 10.1016/j.bmc.2015.06.016 | Human immunodeficiency virus 1 | 1 |
| 26116177 | 10.1016/j.bmc.2015.06.016 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 26116177 | 10.1016/j.bmc.2015.06.016 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine