Compound Detail
CHEMBL5090935
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O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccc(Br)cc2n1
Basic Information
| ChEMBL ID | CHEMBL5090935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKGAELNCICKZCD-LEDOBFOHSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
537.4
MW (Da)
2.55
ALogP
5
HBA
3
HBD
117.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.03
IC50 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enterovirus A71 CHEMBL612436 | EC50 | 7.03 | 7.03 | 94.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.62 | 6.055 | 240.0 | 2 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enterovirus A71 | EC50 | = | 94.0 | nM | 7.03 | Antiviral activity against Human enterovirus 71 BrCr infected in human RD cells ... | 33872498 |
| Unchecked | IC50 | = | 240.0 | nM | 6.62 | Inhibition of SARS-CoV2 3C-like protease expressed in Escherichia coli BL21 (DE3... | 33872498 |
| SARS-CoV-2 | EC50 | = | 350.0 | nM | 6.46 | Antiviral activity against SARS Cov-2 infected in Vero E6 cells assessed as redu... | 33872498 |
| Unchecked | IC50 | = | 3220.0 | nM | 5.49 | Inhibition of Human enterovirus 71 3C-like protease expressed in Escherichia col... | 33872498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33872498 | 10.1021/acs.jmedchem.0c02258 | Unchecked | 2 |
| 33872498 | 10.1021/acs.jmedchem.0c02258 | Enterovirus A71 | 1 |
| 33872498 | 10.1021/acs.jmedchem.0c02258 | RD | 1 |
| 33872498 | 10.1021/acs.jmedchem.0c02258 | SARS-CoV-2 | 1 |
| 33872498 | 10.1021/acs.jmedchem.0c02258 | Vero C1008 | 1 |
Data from ChEMBL 36 via Core Engine