Compound Detail
CHEMBL418527
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CC(=O)N[C@@H](CSc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL418527 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQBRKLWTZVBOGD-XFCANUNOSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
611.8
MW (Da)
5.30
ALogP
5
HBA
4
HBD
107.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 7.38 | 7.38 | 42.0 | 2 |
| MT2 CHEMBL614184 | IC50 | 6.0 | 6.0 | 1000.0 | 2 |
| CCRF-CEM CHEMBL382 | IC50 | 5.95 | 5.95 | 1130.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 42.0 | nM | 7.38 | Concentration required for in vitro inhibitory activity against HIV-1 protease | - |
| Human immunodeficiency virus type 1 protease | IC50 | = | 42.0 | nM | 7.38 | Inhibitory activity against HIV-1 protease | 8568831 |
| MT2 | IC50 | = | 1000.0 | nM | 6.0 | Concentration required for in vitro antiviral activity against HIV-1 virus infec... | - |
| MT2 | IC50 | = | 1000.0 | nM | 6.0 | Antiviral activity against MT-2 cells | 8568831 |
| CCRF-CEM | IC50 | = | 1130.0 | nM | 5.95 | Concentration required for in vitro antiviral activity against HIV-1 virus infec... | - |
| CCRF-CEM | IC50 | = | 1130.0 | nM | 5.95 | Antiviral activity against CEM cells | 8568831 |
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 |
| 8568831 | 10.1021/jm950576c | Human immunodeficiency virus type 1 protease | 1 |
| 8568831 | 10.1021/jm950576c | CCRF-CEM | 1 |
| 8568831 | 10.1021/jm950576c | MT2 | 1 |
Data from ChEMBL 36 via Core Engine