Compound Detail
CHEMBL2180703
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Basic Information
| ChEMBL ID | CHEMBL2180703 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOLWXYFVSPCOTR-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
8
PK Parameters
9
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
4.40
ALogP
4
HBA
0
HBD
30.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transmissible gastroenteritis virus CHEMBL613311 | EC50 | 6.24 | 6.24 | 580.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2467.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2321.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1522.26 | nM | Rattus norvegicus |
| F | 105.0 | % | Rattus norvegicus |
| T1/2 | 16.0 | hr | Rattus norvegicus |
| T1/2 | 6.3 | hr | Rattus norvegicus |
| Tmax | 0.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transmissible gastroenteritis virus | EC50 | = | 580.0 | nM | 6.24 | Antiviral activity against Transmissible gastroenteritis virus infected in ST ce... | 23167614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23167614 | 10.1021/jm300705j | Rattus norvegicus | 9 |
| 23167614 | 10.1021/jm300705j | Transmissible gastroenteritis virus | 3 |
| 23167614 | 10.1021/jm300705j | A549 | 3 |
| 23167614 | 10.1021/jm300705j | MCF7 | 3 |
| 23167614 | 10.1021/jm300705j | NCI-H460 | 3 |
| 23167614 | 10.1021/jm300705j | RAW264.7 | 2 |
| 23167614 | 10.1021/jm300705j | HepG2 | 1 |
| 23167614 | 10.1021/jm300705j | NON-PROTEIN TARGET | 1 |
| 23167614 | 10.1021/jm300705j | NUGC-3 | 1 |
Data from ChEMBL 36 via Core Engine