Compound Detail
CHEMBL571731
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CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)NC[C@@H](O)[C@H](O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL571731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSYIVHYBECOWBN-OZFUNFNPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
951.3
MW (Da)
4.67
ALogP
10
HBA
6
HBD
225.1
PSA (Ų)
0.07
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | IC50 | = | 2.188 | nM | 8.66 | Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibi... | 19616874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19616874 | 10.1016/j.ejmech.2009.05.016 | Protease | 1 |
Data from ChEMBL 36 via Core Engine