Compound Detail
CHEMBL1672609
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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(nccc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
Basic Information
| ChEMBL ID | CHEMBL1672609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXYSYDXTCQGOTL-QXURCLOISA-N |
4
Targets
11
Activities
2
Assay Types
16
PK Parameters
12
Publications
0
Known Names
Molecular Properties
780.0
MW (Da)
4.30
ALogP
10
HBA
3
HBD
182.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 10.7
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 10.7 | 9.3033 | 0.0 | 3 |
| Hepatitis C virus CHEMBL379 | IC50 | 8.4 | 8.155 | 4.0 | 4 |
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Genome polyprotein CHEMBL4296298 | Ki | 7.57 | 6.6467 | 27.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9203.53 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 9437.52 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 9671.5 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 935.95 | ng.hr.mL-1 | Macaca mulatta |
| CL | 3.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 8.3 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 4400.0 | nM | Rattus norvegicus |
| Cmax | 4000.0 | nM | Canis lupus familiaris |
| Cmax | 300.0 | nM | Macaca mulatta |
| F | 37.0 | % | Rattus norvegicus |
| F | 41.0 | % | Canis lupus familiaris |
| F | 9.0 | % | Macaca mulatta |
| T1/2 | 5.7 | hr | Rattus norvegicus |
| T1/2 | 2.5 | hr | Canis lupus familiaris |
| T1/2 | 1.3 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900304 | 10.1021/ml1002426 | Rattus norvegicus | 5 |
| 24900304 | 10.1021/ml1002426 | Canis familiaris | 5 |
| 24900304 | 10.1021/ml1002426 | Rhesus monkey | 5 |
| 24900304 | 10.1021/ml1002426 | Liver | 4 |
| 24900304 | 10.1021/ml1002426 | Unchecked | 3 |
| 24900304 | 10.1021/ml1002426 | Hepatitis C virus | 3 |
| 24900473 | 10.1021/ml300017p | Genome polyprotein | 3 |
| 24900473 | 10.1021/ml300017p | Unchecked | 2 |
| 24900304 | 10.1021/ml1002426 | Plasma | 1 |
| 24900473 | 10.1021/ml300017p | Liver | 1 |
| 24900473 | 10.1021/ml300017p | Hepatitis C virus serine protease, NS3/NS4A | 1 |
| 24900473 | 10.1021/ml300017p | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine