Compound Detail
CHEMBL506279
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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)=C[C@@H](Cc2ccccc2)C1)C(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL506279 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAROLUGLGDXGEZ-CFILSVQKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
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 1 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 6.36 | 6.36 | 437.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 437.0 | nM | 6.36 | Inhibition of HIV1 protease | 18578469 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12061879 | 10.1021/jm0105833 | Human immunodeficiency virus type 1 protease | 1 |
| 18578469 | 10.1021/jm800242q | Protease | 1 |
Data from ChEMBL 36 via Core Engine