Compound Detail
CHEMBL316694
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CC(=O)N[C@H](CS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL316694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSMOPCIGLSCZAN-LQLDJECCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
709.0
MW (Da)
3.32
ALogP
8
HBA
4
HBD
144.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.5 | nM | 9.3 | Inhibitory activity against HIV-1 protease | - |
| CCRF-CEM | IC50 | = | 1.9 | nM | 8.72 | Antiviral activity to inhibit viral replication of HIV-1 infected CEM cells | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00508-Q | CCRF-CEM | 2 |
| - | 10.1016/0960-894X(95)00508-Q | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine