Compound Detail
CHEMBL4547877
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COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7C[C@@H]8C[C@H]8N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
Basic Information
| ChEMBL ID | CHEMBL4547877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYKRKURWQMJOHX-RIMOTITASA-N |
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
881.0
MW (Da)
7.34
ALogP
10
HBA
4
HBD
193.1
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 10.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 10.89 | 10.684 | 0.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 5A | EC50 | = | 0.013 | nM | 10.89 | Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells ... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 0.02 | nM | 10.7 | Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 0.021 | nM | 10.68 | Inhibition of NS5A L31M mutant in HCV genotype 2a J6 (M31) infected in human HuH... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 0.025 | nM | 10.6 | Inhibition of NS5A in HCV genotype 3a S52 infected in human HuH7 transient chime... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 0.028 | nM | 10.55 | Inhibition of NS5A in HCV genotype 2b MD2b-1 infected in human HuH7 replicon cel... | 31230974 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31230974 | 10.1016/j.bmcl.2019.04.027 | Nonstructural protein 5A | 7 |
| 31230974 | 10.1016/j.bmcl.2019.04.027 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine