Compound Detail
CHEMBL4854160
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
CCS(=O)(=O)N1CCC(=CC#Cc2cc(C)c(Oc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL4854160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYHUFFADNUOOKF-UHFFFAOYSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
5.22
ALogP
7
HBA
1
HBD
108.2
PSA (Ų)
0.44
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.1 | 6.41 | 79.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 79.0 | nM | 7.1 | Antiviral activity against wild type HIV-1 IIIB infected in human MT4 cells asse... | 34090079 |
| Human immunodeficiency virus 1 | EC50 | = | 165.0 | nM | 6.78 | Antiviral activity against HIV1 harboring K103N mutant infected in human MT4 cel... | 34090079 |
| Human immunodeficiency virus 1 | EC50 | = | 493.0 | nM | 6.31 | Antiviral activity against HIV1 harboring RT E138K mutant infected in human MT4 ... | 34090079 |
| Human immunodeficiency virus 1 | EC50 | = | 1080.0 | nM | 5.97 | Antiviral activity against HIV1 harboring RT L100I mutant infected in human MT4 ... | 34090079 |
| Human immunodeficiency virus 1 | EC50 | = | 1283.0 | nM | 5.89 | Antiviral activity against HIV1 harboring RT Y188L mutant infected in human MT4 ... | 34090079 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34090079 | 10.1016/j.bmc.2021.116239 | Human immunodeficiency virus 1 | 8 |
| 34090079 | 10.1016/j.bmc.2021.116239 | MT4 | 1 |
| 34090079 | 10.1016/j.bmc.2021.116239 | ADMET | 1 |
| 34090079 | 10.1016/j.bmc.2021.116239 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine