Compound Detail
CHEMBL2180682
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Basic Information
| ChEMBL ID | CHEMBL2180682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDGQYKBAQLQULF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
12
Publications
0
Known Names
Molecular Properties
367.4
MW (Da)
3.89
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transmissible gastroenteritis virus CHEMBL613311 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
| RAW264.7 CHEMBL612557 | EC50 | 7.16 | 7.16 | 70.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 999.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 646.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 51.8 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 197.03 | nM | Rattus norvegicus |
| F | 63.5 | % | Rattus norvegicus |
| T1/2 | 11.8 | hr | Rattus norvegicus |
| T1/2 | 0.8 | 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 | = | 40.0 | nM | 7.4 | Antiviral activity against Transmissible gastroenteritis virus infected in ST ce... | 23167614 |
| RAW264.7 | EC50 | = | 70.0 | nM | 7.16 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 23167614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23167614 | 10.1021/jm300705j | Rattus norvegicus | 11 |
| 23167614 | 10.1021/jm300705j | RAW264.7 | 4 |
| 23167614 | 10.1021/jm300705j | A549 | 4 |
| 23167614 | 10.1021/jm300705j | Transmissible gastroenteritis virus | 3 |
| 23167614 | 10.1021/jm300705j | MCF7 | 3 |
| 23167614 | 10.1021/jm300705j | NCI-H460 | 3 |
| 23167614 | 10.1021/jm300705j | Mus musculus | 3 |
| 23167614 | 10.1021/jm300705j | No relevant target | 2 |
| 23167614 | 10.1021/jm300705j | Murine hepatitis virus | 2 |
| 23167614 | 10.1021/jm300705j | NON-PROTEIN TARGET | 1 |
| 23167614 | 10.1021/jm300705j | HepG2 | 1 |
| 23167614 | 10.1021/jm300705j | NUGC-3 | 1 |
Data from ChEMBL 36 via Core Engine