Compound Detail
CHEMBL195791
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COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C2CCCCCCCCOc3c(O)cccc3C(=O)N2)cc1
Basic Information
| ChEMBL ID | CHEMBL195791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYNQJPUXKYUIKF-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
4.33
ALogP
7
HBA
3
HBD
125.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.52
Ki 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| MT2 CHEMBL614184 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.7 | nM | 9.15 | Inhibitory activity against human immunodeficiency virus 1 protease | 15887965 |
| MT2 | IC50 | = | 300.0 | nM | 6.52 | Compound tested for the inhibition of HIV-induced cytopathogenicity in MT-2 cell... | 15887965 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15887965 | 10.1021/jm050019i | MT2 | 2 |
| 15887965 | 10.1021/jm050019i | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine