Compound Detail
CHEMBL95000
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CC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL95000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAKBKFBNFNDENR-CSPHBEJISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
564.7
MW (Da)
2.95
ALogP
6
HBA
4
HBD
156.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
| rhinovirus B14 CHEMBL613759 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | EC50 | = | 2000.0 | nM | 5.7 | Formazan production in HRV-14 virus infected cells | 9667970 |
| rhinovirus B14 | EC50 | = | 2000.0 | nM | 5.7 | Antiviral activity against rhinovirus serotype 14 infected in human H1HeLa cells... | 27996267 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9667970 | 10.1021/jm980068d | HeLa | 4 |
| 9667970 | 10.1021/jm980068d | Human rhinovirus A protease | 3 |
| 27996267 | 10.1021/acs.jmedchem.6b00788 | Unchecked | 1 |
| 27996267 | 10.1021/acs.jmedchem.6b00788 | rhinovirus B14 | 1 |
| 27996267 | 10.1021/acs.jmedchem.6b00788 | H1-HeLa | 1 |
Data from ChEMBL 36 via Core Engine