Compound Detail
CHEMBL407052
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CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NCc1ccc2ccccc2n1)NS(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL407052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCQUVLOVMMTUEM-OWHBQTKESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
673.8
MW (Da)
3.02
ALogP
7
HBA
5
HBD
166.6
PSA (Ų)
0.14
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| MT2 CHEMBL614184 | IC50 | 5.84 | 5.84 | 1440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 8.0 | nM | 8.1 | Concentration required for in vitro inhibitory activity against HIV-1 protease | - |
| CCRF-CEM | IC50 | = | 580.0 | nM | 6.24 | Concentration required for in vitro antiviral activity against HIV-1 virus infec... | - |
| MT2 | IC50 | = | 1440.0 | nM | 5.84 | Concentration required for in vitro antiviral activity against HIV-1 virus infec... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80368-1 | Human immunodeficiency virus type 1 protease | 1 |
| - | 10.1016/S0960-894X(01)80368-1 | CCRF-CEM | 1 |
| - | 10.1016/S0960-894X(01)80368-1 | MT2 | 1 |
Data from ChEMBL 36 via Core Engine