Compound Detail
CHEMBL1632229
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Cc1cc(C(O)C[N+](=O)[O-])cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL1632229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYZSNZICCJSPOZ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
449.4
MW (Da)
4.32
ALogP
9
HBA
2
HBD
164.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.51 | 6.14 | 308.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 308.0 | nM | 6.51 | Antiviral activity against HIV1 NL4-3 infected in human TZM-bl cells after 4 day... | 21049929 |
| Human immunodeficiency virus 1 | EC50 | = | 1710.0 | nM | 5.77 | 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