Compound Detail
CHEMBL3121951
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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CN5C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO6)[nH]4)cc3)cc2)[nH]1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3121951 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMCAVGXTSCNFDE-BBACVFHCSA-N |
1
Targets
6
Activities
1
Assay Types
11
PK Parameters
15
Publications
0
Known Names
Molecular Properties
796.9
MW (Da)
5.58
ALogP
10
HBA
4
HBD
193.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 10.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 10.6 | 10.5333 | 0.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 60.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 8.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 51.0 | % | Canis lupus familiaris |
| F | 13.0 | % | Macaca fascicularis |
| F | 13.0 | % | Rattus norvegicus |
| T1/2 | 6.0 | hr | Macaca fascicularis |
| T1/2 | 6.0 | hr | Homo sapiens |
| T1/2 | 6.0 | hr | Canis lupus familiaris |
| T1/2 | 2.667 | hr | Rattus norvegicus |
| T1/2 | 8.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.02512 | nM | 10.6 | Antiviral activity against Hepatitis C virus genotype 1b harboring NS5A Y93H 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 | = | 0.03981 | nM | 10.4 | 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 | 12 |
| 24568313 | 10.1021/jm4013104 | ADMET | 4 |
| 24568313 | 10.1021/jm4013104 | Cytochrome P450 3A4 | 2 |
| 24568313 | 10.1021/jm4013104 | Hepatocyte | 2 |
| 24568313 | 10.1021/jm4013104 | Rattus norvegicus | 2 |
| 24568313 | 10.1021/jm4013104 | Canis familiaris | 2 |
| 24568313 | 10.1021/jm4013104 | Cynomolgus monkey | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 24568313 | 10.1021/jm4013104 | Albumin | 1 |
| 24568313 | 10.1021/jm4013104 | Cytochrome P450 2C19 | 1 |
| 24568313 | 10.1021/jm4013104 | Cytochrome P450 2D6 | 1 |
| 24568313 | 10.1021/jm4013104 | Cytochrome P450 2C9 | 1 |
| 24568313 | 10.1021/jm4013104 | Cytochrome P450 1A2 | 1 |
| 25148100 | 10.1021/jm500951r | Hepatitis C virus | 1 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine