Compound Detail
CHEMBL316717
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CC(C)[C@H]1[C@@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
Basic Information
| ChEMBL ID | CHEMBL316717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYXJGWBYPOHODT-KWCHKHDGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
641.9
MW (Da)
3.56
ALogP
9
HBA
3
HBD
125.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.02 | 9.02 | 0.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.95 | nM | 9.02 | In vitro inhibition of HIV-1 protease. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00507-P | Human immunodeficiency virus type 1 protease | 1 |
| - | 10.1016/0960-894X(95)00507-P | CEM-SS | 1 |
Data from ChEMBL 36 via Core Engine