Compound Detail
CHEMBL131821
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O=c1cc(C(CC2CC2)CC2CC2)oc(O)c1C(c1cccc(CS(=O)(=O)c2ccc(F)cc2)c1)C1CC1
Basic Information
| ChEMBL ID | CHEMBL131821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFWDTFXPCUQCAN-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
536.7
MW (Da)
6.68
ALogP
5
HBA
1
HBD
84.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.7
Ki 1 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.7 | 4.7 | 19800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 19.0 | nM | 7.72 | Inhibition of HIV-1 protease. | - |
| Human immunodeficiency virus 1 | IC50 | = | 19800.0 | nM | 4.7 | 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