Compound Detail
CHEMBL114869
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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CC(=O)N(C)C
Basic Information
| ChEMBL ID | CHEMBL114869 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXOASWZUAUVSBR-SDHOMARFSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
2.22
ALogP
6
HBA
3
HBD
133.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.89
Ki 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human rhinovirus A protease CHEMBL2857 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Human rhinovirus A protease CHEMBL2857 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human rhinovirus A protease | Ki | = | 5.0 | nM | 8.3 | The binding affinity against Protease 3C | 10669559 |
| Human rhinovirus A protease | EC50 | = | 1300.0 | nM | 5.89 | The effective concentration against Protease 3C | 10669559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10669559 | 10.1021/jm990412m | Human rhinovirus A protease | 3 |
Data from ChEMBL 36 via Core Engine