Compound Detail
CHEMBL5401168
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COCc1csc(Nc2ccc(C)c(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)c2)n1
Basic Information
| ChEMBL ID | CHEMBL5401168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKOXDCUWQSWESM-AJQTZOPKSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
666.9
MW (Da)
5.40
ALogP
9
HBA
3
HBD
130.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.2
Ki 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Human immunodeficiency virus CHEMBL613758 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 18.0 | nM | 7.75 | Inhibition of HIV-1 protease expressed in Escherichia coli assessed as inhibitio... | 37150084 |
| Human immunodeficiency virus | IC50 | = | 630.0 | nM | 6.2 | Antiviral activity against HIV LAI infected in human MT2 cells assessed as inhib... | 37150084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37150084 | 10.1016/j.ejmech.2023.115385 | Human immunodeficiency virus type 1 protease | 1 |
| 37150084 | 10.1016/j.ejmech.2023.115385 | Human immunodeficiency virus | 1 |
Data from ChEMBL 36 via Core Engine