Compound Detail
CHEMBL95006
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COC(=O)N1CC/C(=C\[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C1=O
Basic Information
| ChEMBL ID | CHEMBL95006 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQFYXWDFXMAVQP-YQXVJBJNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
649.8
MW (Da)
2.73
ALogP
8
HBA
4
HBD
186.2
PSA (Ų)
0.21
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | EC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | EC50 | = | 28000.0 | nM | 4.55 | Formazan production in HRV-14 virus infected cells | 9667970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9667970 | 10.1021/jm980068d | Human rhinovirus A protease | 2 |
| 9667970 | 10.1021/jm980068d | HeLa | 2 |
Data from ChEMBL 36 via Core Engine