Compound Detail
CHEMBL1672598
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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cc(Br)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
Basic Information
| ChEMBL ID | CHEMBL1672598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLVWXVSYNBMBHI-NTFCQENTSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
774.7
MW (Da)
3.88
ALogP
9
HBA
3
HBD
173.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Ki 1 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 10.4 | 10.4 | 0.0 | 1 |
| Hepatitis C virus CHEMBL379 | IC50 | 8.7 | 7.735 | 2.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 216.92 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.04 | nM | 10.4 | Inhibition of HCV NS3/4A protease expressed Escherichia coli after 1 hr by time-... | 24900304 |
| Hepatitis C virus | IC50 | = | 2.0 | nM | 8.7 | Antiviral activity against HCV1b con1 infected in human HuH7 cells assessed as i... | 24900304 |
| Hepatitis C virus | IC50 | = | 170.0 | nM | 6.77 | Antiviral activity against HCV1b con1 infected in human HuH7 cells assessed as i... | 24900304 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900304 | 10.1021/ml1002426 | Hepatitis C virus | 2 |
| 24900304 | 10.1021/ml1002426 | Unchecked | 1 |
| 24900304 | 10.1021/ml1002426 | Liver | 1 |
| 24900304 | 10.1021/ml1002426 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine