Compound Detail
CHEMBL5557831
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COc1ccc(-c2cccc(C(N)=O)c2)cc1/C=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
Basic Information
| ChEMBL ID | CHEMBL5557831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKOJFUOXYAAPIU-LGJNPRDNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
4.94
ALogP
8
HBA
2
HBD
132.7
PSA (Ų)
0.21
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.1 | 5.1 | 8000.0 | 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 | = | 4500.0 | nM | 5.35 | Inhibition of HIV-1 RNase H | 36787657 |
| Unchecked | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of HIV-1 RNA-dependent RNA polymerase | 36787657 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36787657 | 10.1016/j.ejmech.2023.115196 | Unchecked | 1 |
| 36787657 | 10.1016/j.ejmech.2023.115196 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine