Compound Detail
CHEMBL3121953
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COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC7(CN6C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO7)[nH]5)cc4)cc3)[nH]1)OCCO2)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3121953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKCLQPYBIASBLZ-ZYADHFCISA-N |
1
Targets
5
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
855.0
MW (Da)
4.93
ALogP
12
HBA
4
HBD
211.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 11.0 | 10.74 | 0.0 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 58.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 9.0 | % | Rattus norvegicus |
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 | = | 0.01259 | nM | 10.9 | Antiviral activity against Hepatitis C virus genotype 1b harboring NS5A Y93H mut... | 24568313 |
| Hepatitis C virus | EC50 | = | 0.01259 | nM | 10.9 | Antiviral activity against Hepatitis C virus genotype 1b harboring NS5A L28V mut... | 24568313 |
| Hepatitis C virus | EC50 | = | 0.02512 | nM | 10.6 | Antiviral activity against Hepatitis C virus genotype 1b harboring NS5A L31V mut... | 24568313 |
| Hepatitis C virus | EC50 | = | 0.05012 | nM | 10.3 | 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 | 6 |
| 24568313 | 10.1021/jm4013104 | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine