Compound Detail
CHEMBL4215254
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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(C4CCCCC4)cc3)cc2[nH]1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4215254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAEOMUSHBVGCER-WSXNHISWSA-N |
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
914.2
MW (Da)
9.66
ALogP
9
HBA
4
HBD
177.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 8 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL5536 | EC50 | 11.0 | 10.375 | 0.0 | 2 |
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 9.97 | 9.97 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | EC50 | = | 0.01 | nM | 11.0 | Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... | 29653491 |
| Nonstructural protein 5A | EC50 | = | 0.107 | nM | 9.97 | Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decreas... | 29653491 |
| Genome polyprotein | EC50 | = | 0.178 | nM | 9.75 | Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrea... | 29653491 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29653491 | 10.1021/acs.jmedchem.8b00082 | Nonstructural protein 5A | 10 |
| 29653491 | 10.1021/acs.jmedchem.8b00082 | Genome polyprotein | 7 |
Data from ChEMBL 36 via Core Engine