Compound Detail
CHEMBL3125127
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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccc3)cc3cc(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 | CHEMBL3125127 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHHSIBAVHQYIJC-OZIZGZARSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
790.0
MW (Da)
4.87
ALogP
10
HBA
3
HBD
182.3
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.4
IC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 876.84 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.0 | nM | 9.0 | Inhibition of Hepatitis C virus genotype 1a H77 recombinant NS3/4A protease expr... | 24555570 |
| Hepatitis C virus | EC50 | = | 4.0 | nM | 8.4 | Antiviral activity against Hepatitis C virus genotype 1b Con1 after 4 days by ce... | 24555570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24555570 | 10.1021/jm401840s | Huh-7 | 1 |
| 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