Compound Detail
CHEMBL128629
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Cn1ccnc1S(=O)(=O)Nc1cccc(C(c2c(O)cc(C(CC3CC3)CC3CC3)oc2=O)C2CC2)c1
Basic Information
| ChEMBL ID | CHEMBL128629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDASXYHIYMOGQE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
523.7
MW (Da)
5.11
ALogP
7
HBA
2
HBD
114.4
PSA (Ų)
0.36
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.14 | 9.14 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.73 | nM | 9.14 | Inhibition of HIV-1 protease. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00031-0 | Human immunodeficiency virus 1 | 2 |
| - | 10.1016/S0960-894X(97)00031-0 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine