Compound Detail
CHEMBL1957903
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COc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)n1
Basic Information
| ChEMBL ID | CHEMBL1957903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWXQKEYNVQTYGU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
4.53
ALogP
9
HBA
2
HBD
118.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.03 | 8.03 | 9.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 9.4 | nM | 8.03 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... | 22405288 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22405288 | 10.1016/j.ejmech.2012.02.019 | Human immunodeficiency virus 1 | 2 |
| 22405288 | 10.1016/j.ejmech.2012.02.019 | MT4 | 1 |
| 22405288 | 10.1016/j.ejmech.2012.02.019 | Unchecked | 1 |
| 22405288 | 10.1016/j.ejmech.2012.02.019 | Human immunodeficiency virus 2 | 1 |
Data from ChEMBL 36 via Core Engine