Compound Detail
CHEMBL254841
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C=CCNC(=O)[C@H]1NC(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2)SC1(C)C
Basic Information
| ChEMBL ID | CHEMBL254841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIIMBCAKHOJZCD-NAYCILJOSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
1.78
ALogP
7
HBA
5
HBD
127.8
PSA (Ų)
0.32
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.0
EC50 1 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 10.0 | 10.0 | 0.1 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.47 | 7.47 | 34.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.1 | nM | 10.0 | Inhibition of HIV1 protease mutant | 17900913 |
| Protease | Ki | = | 0.1 | nM | 10.0 | Inhibition of HIV1 protease | 17900913 |
| Human immunodeficiency virus 1 | EC50 | = | 34.0 | nM | 7.47 | Antiviral activity against protease inhibitor-resistant HIV1 isolate | 17900913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17900913 | 10.1016/j.bmc.2007.09.010 | Protease | 2 |
| 17900913 | 10.1016/j.bmc.2007.09.010 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine