Compound Detail
CHEMBL2115172
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COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N1CCC([C@H](C)NC(=O)[C@H](C)N)=CC(Cc2ccccc2)C1)C(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL2115172 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAROLUGLGDXGEZ-MUOUBGKBSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
585.8
MW (Da)
2.17
ALogP
7
HBA
4
HBD
142.9
PSA (Ų)
0.21
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 6.37 | 5.89 | 430.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 430.0 | nM | 6.37 | Inhibition constant was determined against HIV-1 protease | 8360876 |
| Human immunodeficiency virus type 1 protease | Ki | = | 3890.0 | nM | 5.41 | Inhibition constant was determined against HIV-1 protease | 8360876 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8360876 | 10.1021/jm00068a008 | Human immunodeficiency virus type 1 protease | 2 |
Data from ChEMBL 36 via Core Engine