Compound Detail
CHEMBL2063086
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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)CCCCCc1nc3ccccc3cc1O2)C(=O)NS(=O)(=O)C1CC1
Basic Information
| ChEMBL ID | CHEMBL2063086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCAFUXRRYVUDAO-VHQFTEOWSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
778.0
MW (Da)
5.07
ALogP
9
HBA
3
HBD
173.1
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 10.7
IC50 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 10.7 | 9.55 | 0.0 | 2 |
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Hepatitis C virus CHEMBL379 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Genome polyprotein CHEMBL4296298 | Ki | 7.57 | 7.335 | 27.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.02 | nM | 10.7 | Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease express... | 24900473 |
| Hepatitis C virus serine protease, NS3/NS4A | Ki | = | 0.2 | nM | 9.7 | Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease R155K m... | 24900473 |
| Unchecked | Ki | = | 4.0 | nM | 8.4 | Inhibition of Hepatitis C virus (isolate NZL1) genotype 3a NS3/4a protease expre... | 24900473 |
| Hepatitis C virus | IC50 | = | 18.0 | nM | 7.75 | Antiviral activity against Hepatitis C virus (isolate Con1) genotype 1b infected... | 24900473 |
| Genome polyprotein | Ki | = | 27.0 | nM | 7.57 | Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156T m... | 24900473 |
| Genome polyprotein | Ki | = | 80.0 | nM | 7.1 | Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156V m... | 24900473 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900473 | 10.1021/ml300017p | Genome polyprotein | 3 |
| 24900473 | 10.1021/ml300017p | Unchecked | 2 |
| 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