Compound Detail
CHEMBL568535
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cc(C#CC(C)(C)O)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL568535 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEMQIEAWPBHJTG-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
442.5
MW (Da)
5.14
ALogP
7
HBA
2
HBD
121.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.63 | 4.5333 | 23280.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 23280.0 | nM | 4.63 | Antiviral activity against HIV1 3B infected in human MT2 cells assessed as inhib... | 19666220 |
| Human immunodeficiency virus 1 | EC50 | = | 25480.0 | nM | 4.59 | Antiviral activity against HIV1 RTMDR1 infected in human TZM-bl cells assessed a... | 19666220 |
| Human immunodeficiency virus 1 | EC50 | = | 41346.0 | nM | 4.38 | Antiviral activity against HIV1 NL4-3 infected in human TZM-bl cells assessed as... | 19666220 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19666220 | 10.1016/j.bmcl.2009.07.080 | Human immunodeficiency virus 1 | 3 |
| 19666220 | 10.1016/j.bmcl.2009.07.080 | Unchecked | 3 |
| 19666220 | 10.1016/j.bmcl.2009.07.080 | MT2 | 1 |
| 19666220 | 10.1016/j.bmcl.2009.07.080 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine