Compound Detail
CHEMBL4165162
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CCOC(=O)CC[C@H](NC(=O)c1ccc(SCc2ccc3nc(OC)c(OC)nc3c2)nc1)C(=O)OCC
Basic Information
| ChEMBL ID | CHEMBL4165162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWHBCZUHTVBDFZ-IBGZPJMESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
3.34
ALogP
11
HBA
1
HBD
138.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bovine viral diarrhea virus 1 CHEMBL612571 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Coxsackievirus B5 CHEMBL613555 | EC50 | 4.25 | 4.25 | 56000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bovine viral diarrhea virus 1 | EC50 | = | 10000.0 | nM | 5.0 | Antiviral activity against BVDV NADL ATCC VR-534 infected in MDBK cells assessed... | 29339251 |
| Coxsackievirus B5 | EC50 | = | 56000.0 | nM | 4.25 | Antiviral activity against Coxsackievirus B5 Ohio-1 ATCC VR 29 infected in Afric... | 29339251 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29339251 | 10.1016/j.ejmech.2017.12.083 | Unchecked | 3 |
| 29339251 | 10.1016/j.ejmech.2017.12.083 | MT4 | 1 |
| 29339251 | 10.1016/j.ejmech.2017.12.083 | Human immunodeficiency virus 1 | 1 |
| 29339251 | 10.1016/j.ejmech.2017.12.083 | Bovine viral diarrhea virus 1 | 1 |
| 29339251 | 10.1016/j.ejmech.2017.12.083 | BHK-21 | 1 |
| 29339251 | 10.1016/j.ejmech.2017.12.083 | Yellow fever virus | 1 |
| 29339251 | 10.1016/j.ejmech.2017.12.083 | Mammalian orthoreovirus 1 | 1 |
| 29339251 | 10.1016/j.ejmech.2017.12.083 | Vero 76 | 1 |
| 29339251 | 10.1016/j.ejmech.2017.12.083 | Coxsackievirus B5 | 1 |
| 29339251 | 10.1016/j.ejmech.2017.12.083 | Human poliovirus 1 strain Sabin | 1 |
| 29339251 | 10.1016/j.ejmech.2017.12.083 | Human orthopneumovirus | 1 |
| 29339251 | 10.1016/j.ejmech.2017.12.083 | Vesicular stomatitis Indiana virus | 1 |
| 29339251 | 10.1016/j.ejmech.2017.12.083 | Vaccinia virus | 1 |
| 29339251 | 10.1016/j.ejmech.2017.12.083 | Human alphaherpesvirus 1 | 1 |
Data from ChEMBL 36 via Core Engine