Compound Detail
CHEMBL4466702
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COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc4c5ccc(-c6cnc([C@@H]7C[C@@H]8CCC[C@@H]8N7C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]6)cc5n(C)c4c3)[nH]2)C[C@@H]2CCC[C@@H]21)[C@@H](C)OC
Basic Information
| ChEMBL ID | CHEMBL4466702 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCIXCDPQMJNLAF-UTXFPBNYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
878.0
MW (Da)
6.51
ALogP
11
HBA
4
HBD
198.0
PSA (Ų)
0.11
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 10.55 | 10.19 | 0.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 5A | EC50 | = | 0.0284 | nM | 10.55 | Inhibition of NS5A in HCV genotype 1b infected in HuH-Lcu-Neo cells assessed as ... | 32202782 |
| Nonstructural protein 5A | EC50 | = | 0.1479 | nM | 9.83 | Inhibition of NS5A in HCV genotype 1a infected in HuH-Lcu-Neo cells assessed as ... | 32202782 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32202782 | 10.1021/acs.jmedchem.9b02176 | Nonstructural protein 5A | 2 |
Data from ChEMBL 36 via Core Engine