Compound Detail
CHEMBL161393
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C[C@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL161393 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWZIDQGZIJLOBZ-GFWOCNNDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
668.9
MW (Da)
4.37
ALogP
6
HBA
4
HBD
146.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.85 | 8.85 | 1.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 1.4 | nM | 8.85 | Inhibitory activity against HIV-1 protease | 9871583 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871583 | 10.1016/s0960-894x(98)00098-5 | Human immunodeficiency virus type 1 protease | 1 |
| 9871583 | 10.1016/s0960-894x(98)00098-5 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine