Compound Detail
CHEMBL3122028
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COC(=O)N[C@H](C(=O)N1CC2(CC1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]1)CN(C(=O)OC(C)(C)C)C2)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3122028 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZQQIXLDERZOTQ-ZNJJWNFJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
880.1
MW (Da)
7.07
ALogP
10
HBA
4
HBD
204.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 11.0 | 10.0 | 0.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.01 | nM | 11.0 | Antiviral activity against Hepatitis C virus genotype 1b in Huh-luc/neo-ET repli... | 24568313 |
| Hepatitis C virus | EC50 | = | 1.0 | nM | 9.0 | Antiviral activity against Hepatitis C virus genotype 1a in Huh-luc/neo-ET repli... | 24568313 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24568313 | 10.1021/jm4013104 | Hepatitis C virus | 2 |
Data from ChEMBL 36 via Core Engine