Compound Detail
CHEMBL20636
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
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL20636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSJRYDPMCHPLOL-LTXGZIODSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
599.7
MW (Da)
1.73
ALogP
8
HBA
4
HBD
168.7
PSA (Ų)
0.19
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.0
IC50 1 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human rhinovirus A protease CHEMBL2857 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| HeLa CHEMBL399 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Enterovirus A71 CHEMBL612436 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.72 | 5.72 | 1890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human rhinovirus A protease | EC50 | = | 10.0 | nM | 8.0 | Increased percentage of formazan production in drug treated virus infected cells... | 10197965 |
| HeLa | EC50 | = | 10.0 | nM | 8.0 | Anti viral activity against human rhinovirus (HRV) in H1HeLa cells | 11591501 |
| Enterovirus A71 | EC50 | = | 11.0 | nM | 7.96 | Antiviral activity against Human enterovirus 71 BrCr infected in human RD cells ... | 33872498 |
| Unchecked | IC50 | = | 1890.0 | nM | 5.72 | Inhibition of Human enterovirus 71 3C-like protease expressed in Escherichia col... | 33872498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10197965 | 10.1021/jm9805384 | Human rhinovirus A protease | 6 |
| 11591501 | 10.1016/s0960-894x(01)00542-x | HeLa | 2 |
| 11591501 | 10.1016/s0960-894x(01)00542-x | Homo sapiens | 2 |
| 33872498 | 10.1021/acs.jmedchem.0c02258 | RD | 1 |
| 33872498 | 10.1021/acs.jmedchem.0c02258 | Enterovirus A71 | 1 |
| 33872498 | 10.1021/acs.jmedchem.0c02258 | Unchecked | 1 |
| 16884309 | 10.1021/jm0603926 | Replicase polyprotein 1a | 1 |
| 16884309 | 10.1021/jm0603926 | Human coronavirus 229E | 1 |
| 16884309 | 10.1021/jm0603926 | MRC5 | 1 |
| 16884309 | 10.1021/jm0603926 | SARS-CoV | 1 |
| 16884309 | 10.1021/jm0603926 | Vero | 1 |
| 11591501 | 10.1016/s0960-894x(01)00542-x | Human rhinovirus sp. | 1 |
| 10197965 | 10.1021/jm9805384 | Calpain-1 catalytic subunit | 1 |
| 10197965 | 10.1021/jm9805384 | Cathepsin B | 1 |
| 10197965 | 10.1021/jm9805384 | Neutrophil elastase | 1 |
| 10197965 | 10.1021/jm9805384 | Serine protease 1 | 1 |
| 10197965 | 10.1021/jm9805384 | Chymotrypsinogen A | 1 |
| 10197965 | 10.1021/jm9805384 | Prothrombin | 1 |
| 10197965 | 10.1021/jm9805384 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine