Compound Detail
CHEMBL443355
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CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)NCc1nc2ccccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL443355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZABIWLDXHYJWLT-QGNCIQMXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
762.0
MW (Da)
3.51
ALogP
8
HBA
7
HBD
177.3
PSA (Ų)
0.08
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 8.49 | 8.49 | 3.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 3.2 | nM | 8.49 | Inhibition of HIV1 protease | 18578469 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18578469 | 10.1021/jm800242q | Protease | 1 |
Data from ChEMBL 36 via Core Engine