Compound Detail
CHEMBL3122036
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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CCC(F)(F)CC6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3122036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRMDFZAEBJFXJR-BQYLNSIHSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
843.0
MW (Da)
8.03
ALogP
8
HBA
4
HBD
174.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 10.4 | 9.7 | 0.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.03981 | nM | 10.4 | Antiviral activity against Hepatitis C virus genotype 1a in Huh-luc/neo-ET repli... | 24568313 |
| Hepatitis C virus | EC50 | = | 0.1995 | nM | 9.7 | Antiviral activity against Hepatitis C virus genotype 1b harboring NS5A L31V mut... | 24568313 |
| Hepatitis C virus | EC50 | = | 1.0 | nM | 9.0 | Antiviral activity against Hepatitis C virus genotype 1b harboring NS5A Y93H mut... | 24568313 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24568313 | 10.1021/jm4013104 | Hepatitis C virus | 7 |
Data from ChEMBL 36 via Core Engine