Compound Detail
CHEMBL20846
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CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)=C(O)O1
Basic Information
| ChEMBL ID | CHEMBL20846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WISKNICWMTXQNX-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
584.7
MW (Da)
7.46
ALogP
6
HBA
2
HBD
105.6
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.52
IC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.52 | 8.5167 | 3.0 | 3 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 6.0 | 6.0 | 1000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 3.0 | nM | 8.52 | Tested for inhibition of HIV protease | 8893827 |
| Human immunodeficiency virus type 1 protease | Ki | = | 3.0 | nM | 8.52 | Compound was evaluated for in vitro inhibition of human immunodeficiency virus t... | 9871742 |
| Human immunodeficiency virus type 1 protease | Ki | = | 3.1 | nM | 8.51 | Inhibitory activity against HIV-1 protease in tandem assay. | 9719600 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 1000.0 | nM | 6.0 | Tested for inhibition of HIV protease | 8893827 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H... | 9719600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8893827 | 10.1021/jm960541s | Human immunodeficiency virus type 1 protease | 3 |
| 9719600 | 10.1021/jm9802158 | Human immunodeficiency virus type 1 protease | 3 |
| 9871742 | 10.1016/s0960-894x(98)00197-8 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine