Compound Detail
CHEMBL131128
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
N#Cc1ccc(S(=O)(=O)Cc2cccc(C(c3c(O)oc4c(c3=O)CCCCCC4)C3CC3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL131128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSNLPOUOPUCCQP-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
5.39
ALogP
6
HBA
1
HBD
108.4
PSA (Ų)
0.48
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.69
Ki 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.69 | 4.69 | 20500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 1.9 | nM | 8.72 | Inhibition of HIV-1 protease. | - |
| Human immunodeficiency virus 1 | IC50 | = | 20500.0 | nM | 4.69 | Antiviral activity against HIV-1 IIIB in H9 (human leukemia) cells. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00031-0 | Human immunodeficiency virus type 1 protease | 1 |
| - | 10.1016/S0960-894X(97)00031-0 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine