Compound Detail
CHEMBL2112562
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CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)=C(O)O1
Basic Information
| ChEMBL ID | CHEMBL2112562 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNXLNNNVJQDRJX-FUFSCUOVSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
537.7
MW (Da)
5.65
ALogP
7
HBA
2
HBD
110.5
PSA (Ų)
0.33
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.89
Ki 1 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 10.22 | 10.22 | 0.1 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.06 | nM | 10.22 | Inhibitory activity against HIV-1 protease in tandem assay. | 9719600 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 130.0 | nM | 6.89 | Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H... | 9719600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9719600 | 10.1021/jm9802158 | Human immunodeficiency virus type 1 protease | 3 |
Data from ChEMBL 36 via Core Engine