Compound Detail
CHEMBL2179510
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Basic Information
| ChEMBL ID | CHEMBL2179510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZGZYDZBSNEDTO-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
23
PK Parameters
13
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
6.34
ALogP
5
HBA
0
HBD
43.9
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Scavenger receptor class B member 1 CHEMBL1914272 | IC50 | 8.82 | 8.82 | 1.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1184.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 143.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2010.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 4226.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1746.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 28.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 19.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 6800.45 | nM | Rattus norvegicus |
| Cmax | 1421.97 | nM | Canis lupus familiaris |
| Cmax | 2172.78 | nM | Rattus norvegicus |
| Cmax | 8818.51 | nM | Canis lupus familiaris |
| F | 34.0 | % | Canis lupus familiaris |
| F | 40.0 | % | Rattus norvegicus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| T1/2 | 4.07 | hr | Canis lupus familiaris |
| T1/2 | 6.01 | hr | Rattus norvegicus |
| T1/2 | 1.1 | hr | Canis lupus familiaris |
| T1/2 | 0.9833 | hr | Rattus norvegicus |
| T1/2 | 0.7167 | hr | Homo sapiens |
| Tmax | 2.0 | hr | Canis lupus familiaris |
| Tmax | 2.33 | hr | Rattus norvegicus |
| Vd | 3.64 | L.kg-1 | Rattus norvegicus |
| Vd | 1.8 | L.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Scavenger receptor class B member 1 | IC50 | = | 1.5 | nM | 8.82 | Inhibition of human SRB1-mediated Hepatitis C virus genotype 1a entry into human... | 22784640 |
| Scavenger receptor class B member 1 | IC50 | = | 1.5 | nM | 8.82 | Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human... | 22784640 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22784640 | 10.1016/j.bmcl.2012.06.038 | Rattus norvegicus | 17 |
| 22784640 | 10.1016/j.bmcl.2012.06.038 | Canis familiaris | 10 |
| 22784640 | 10.1016/j.bmcl.2012.06.038 | Scavenger receptor class B member 1 | 4 |
| 22784640 | 10.1016/j.bmcl.2012.06.038 | Liver microsomes | 2 |
| 22784640 | 10.1016/j.bmcl.2012.06.038 | Hepatitis C virus | 1 |
| 22784640 | 10.1016/j.bmcl.2012.06.038 | Vesicular stomatitis virus | 1 |
| 22784640 | 10.1016/j.bmcl.2012.06.038 | Bovine viral diarrhea virus 1 | 1 |
| 22784640 | 10.1016/j.bmcl.2012.06.038 | Cannabinoid receptor 1 | 1 |
| 22784640 | 10.1016/j.bmcl.2012.06.038 | Adenosine receptor A3 | 1 |
| 22784640 | 10.1016/j.bmcl.2012.06.038 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22784640 | 10.1016/j.bmcl.2012.06.038 | Salmonella typhimurium | 1 |
| 22784640 | 10.1016/j.bmcl.2012.06.038 | Huh-7 | 1 |
| 22784640 | 10.1016/j.bmcl.2012.06.038 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine