Compound Detail
CHEMBL95173
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCC(N)=O
Basic Information
| ChEMBL ID | CHEMBL95173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUAUEQZREWTXGJ-HJOGWXRNSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
2.00
ALogP
6
HBA
4
HBD
156.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.18
Ki 2 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human rhinovirus A protease CHEMBL2857 | Ki | 5.44 | 5.44 | 3600.0 | 2 |
| Human rhinovirus A protease CHEMBL2857 | EC50 | 4.18 | 4.18 | 66000.0 | 1 |
| Human rhinovirus sp. CHEMBL612470 | EC50 | 4.18 | 4.18 | 66000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human rhinovirus A protease | Ki | = | 3600.0 | nM | 5.44 | The binding affinity against Protease 3C | 10669559 |
| Human rhinovirus A protease | Ki | = | 3600.0 | nM | 5.44 | Binding affinity against HRV-14 3C protease. | 9667969 |
| Human rhinovirus A protease | EC50 | = | 66000.0 | nM | 4.18 | The effective concentration against Protease 3C | 10669559 |
| Human rhinovirus sp. | EC50 | = | 66000.0 | nM | 4.18 | Effective concentration in HRV-14 infected H1- HeLa cells by protection assay. | 9667969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10669559 | 10.1021/jm990412m | Human rhinovirus A protease | 3 |
| 9667969 | 10.1021/jm980071x | Human rhinovirus A protease | 1 |
| 9667969 | 10.1021/jm980071x | Human rhinovirus sp. | 1 |
| 9667969 | 10.1021/jm980071x | HeLa | 1 |
| 9667969 | 10.1021/jm980071x | ADMET | 1 |
Data from ChEMBL 36 via Core Engine