Compound Detail
CHEMBL1632233
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CC(=O)/C=C/c1cc(C)c(Oc2ccc([N+](=O)[O-])c(Nc3ccc(C#N)cc3)n2)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL1632233 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVWJCTBAVMBVED-SNAWJCMRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
428.4
MW (Da)
5.62
ALogP
7
HBA
1
HBD
118.2
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.61 | 6.915 | 24.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 24.4 | nM | 7.61 | Antiviral activity against HIV1 NL4-3 infected in human TZM-bl cells after 4 day... | 21049929 |
| Human immunodeficiency virus 1 | EC50 | = | 608.0 | nM | 6.22 | Antiviral activity against HIV1 3B infected in human MT2 cells assessed as reduc... | 21049929 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21049929 | 10.1021/jm100738d | Human immunodeficiency virus 1 | 2 |
| 21049929 | 10.1021/jm100738d | Unchecked | 2 |
| 21049929 | 10.1021/jm100738d | ADMET | 1 |
| 21049929 | 10.1021/jm100738d | MT2 | 1 |
Data from ChEMBL 36 via Core Engine