Compound Detail
CHEMBL279580
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Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL279580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMWRKGRHVTXXNA-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
5.66
ALogP
5
HBA
2
HBD
96.6
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.52
IC50 2 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.52 | 8.5067 | 3.0 | 3 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.44 | 5.44 | 3600.0 | 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 | Inhibitory activity against HIV-1 protease | 8544171 |
| Human immunodeficiency virus type 1 protease | Ki | = | 3.0 | nM | 8.52 | Inhibition of HIV-1 protease. | - |
| Human immunodeficiency virus type 1 protease | Ki | = | 3.3 | nM | 8.48 | Binding affinity against HIV-1 protease | 9089336 |
| Human immunodeficiency virus 1 | IC50 | = | 3600.0 | nM | 5.44 | Antiviral potency of compound determined against human immunodeficiency virus ty... | 8544171 |
| Human immunodeficiency virus 1 | IC50 | = | 3600.0 | nM | 5.44 | Antiviral activity against HIV-1 IIIB in H9 (human leukemia) cells. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8544171 | 10.1021/jm00026a002 | Human immunodeficiency virus type 1 protease | 1 |
| 8544171 | 10.1021/jm00026a002 | Human immunodeficiency virus 1 | 1 |
| 9089336 | 10.1021/jm960441m | Human immunodeficiency virus type 1 protease | 1 |
| 9089336 | 10.1021/jm960441m | Human immunodeficiency virus 1 | 1 |
| 9089336 | 10.1021/jm960441m | H9 | 1 |
| - | 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