Compound Detail
CHEMBL5287913
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CCC(C)N(CC(=O)N(CC(N)=O)Cc1ccc(N)cc1)C(=O)CN(CCSC)C(=O)CCCCCCCCCCCCCCC(=O)N(CC(N)=O)CC(=O)N(CC(=O)O)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5287913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGTDRHYRKPROPD-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
953.3
MW (Da)
4.79
ALogP
10
HBA
4
HBD
251.1
PSA (Ų)
0.05
QED
1
Ro5 Violations
36
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 6.1 | 6.1 | 801.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 801.0 | nM | 6.1 | Binding affinity to HIV1 protease assessed as inhibition constant | 26799988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26799988 | 10.1021/acs.jmedchem.5b01697 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine