Compound Detail
CHEMBL159580
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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)cc1
Basic Information
| ChEMBL ID | CHEMBL159580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQCWCMLUKDMZGT-ZKMPZPQNSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
2.83
ALogP
7
HBA
2
HBD
114.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.38
Ki 1 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 1.5 | nM | 8.82 | Inhibitory activity against HIV-1 protease | 9871583 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 4.2 | nM | 8.38 | Inhibition of HIV-1 protease by FRET-based assay | 28865281 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871583 | 10.1016/s0960-894x(98)00098-5 | Human immunodeficiency virus type 1 protease | 1 |
| 9871583 | 10.1016/s0960-894x(98)00098-5 | MT4 | 1 |
| 28865281 | 10.1016/j.ejmech.2017.07.044 | Peptidyl-prolyl cis-trans isomerase FKBP1A | 1 |
| 28865281 | 10.1016/j.ejmech.2017.07.044 | ADMET | 1 |
| 28865281 | 10.1016/j.ejmech.2017.07.044 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine