Compound Detail
CHEMBL1632235
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Cc1cc(/C=C/C#N)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL1632235 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDIKJXLFLHRULS-ONEGZZNKSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
411.4
MW (Da)
5.55
ALogP
7
HBA
1
HBD
124.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.1 | 7.4433 | 8.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 8.0 | nM | 8.1 | Antiviral activity against HIV1 NL4-3 infected in human TZM-bl cells after 4 day... | 21049929 |
| Human immunodeficiency virus 1 | EC50 | = | 49.0 | nM | 7.31 | Antiviral activity against HIV1 3B infected in human MT2 cells assessed as reduc... | 21049929 |
| Human immunodeficiency virus 1 | EC50 | = | 121.0 | nM | 6.92 | Antiviral activity against multidrug resistant HIV1 RTMDR containing reverse tra... | 21049929 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21049929 | 10.1021/jm100738d | Human immunodeficiency virus 1 | 6 |
| 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