Compound Detail
CHEMBL2311136
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CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@H](C(=O)OC)C(C)C
Basic Information
| ChEMBL ID | CHEMBL2311136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXYFRPDUPYAGTR-OYCVOTBSSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
774.0
MW (Da)
0.29
ALogP
10
HBA
7
HBD
238.4
PSA (Ų)
0.08
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.68 | 7.68 | 20.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 21.0 | nM | 7.68 | Inhibition of HIV protease at pH 6.4, 37 degree C | 2184237 |
| Human immunodeficiency virus type 1 protease | Ki | = | 20.89 | nM | 7.68 | Binding affinity to HIV-1 protease | 8021917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2184237 | 10.1021/jm00167a003 | Human immunodeficiency virus type 1 protease | 1 |
| 8021917 | 10.1021/jm00038a006 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine