Compound Detail
CHEMBL3128327
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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
Basic Information
| ChEMBL ID | CHEMBL3128327 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHOVUPXJZZAJMY-XWHHKJIZSA-N |
2
Targets
2
Activities
2
Assay Types
16
PK Parameters
5
Publications
0
Known Names
Molecular Properties
713.9
MW (Da)
3.20
ALogP
10
HBA
3
HBD
182.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.58
IC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 7.58 | 7.58 | 26.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10.71 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 10065.28 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 21.42 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 1570.47 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 17.6 | ml.min/kg | Canis lupus familiaris |
| CL | 4.4 | ml.min/kg | Rattus norvegicus |
| CL | 17.4 | ml.min/kg | Macaca fascicularis |
| F | 13.0 | % | Rattus norvegicus |
| F | 51.0 | % | Canis lupus familiaris |
| F | 1.0 | % | Macaca fascicularis |
| T1/2 | 4.4 | hr | Rattus norvegicus |
| T1/2 | 2.1 | hr | Rattus norvegicus |
| T1/2 | 0.6 | hr | Canis lupus familiaris |
| T1/2 | 0.8 | hr | Macaca fascicularis |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
| T1/2 | 0.09167 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5.0 | nM | 8.3 | Inhibition of Hepatitis C virus genotype 1a H77 recombinant NS3/4A protease expr... | 24555570 |
| Hepatitis C virus | EC50 | = | 26.0 | nM | 7.58 | Antiviral activity against Hepatitis C virus genotype 1b Con1 after 4 days by ce... | 24555570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27501244 | 10.1021/acs.jmedchem.6b00915 | ADMET | 19 |
| 24555570 | 10.1021/jm401840s | Liver | 1 |
| 24555570 | 10.1021/jm401840s | Plasma | 1 |
| 24555570 | 10.1021/jm401840s | Hepatitis C virus | 1 |
| 24555570 | 10.1021/jm401840s | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine