Compound Detail
CHEMBL1672603
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
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(C(F)(F)F)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
Basic Information
| ChEMBL ID | CHEMBL1672603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNKYVOUPYQMLTD-NTFCQENTSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
763.8
MW (Da)
4.14
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 7.68
Ki 1 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.6 | 9.6 | 0.2 | 1 |
| Hepatitis C virus CHEMBL379 | IC50 | 7.68 | 7.035 | 21.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.25 | nM | 9.6 | Inhibition of HCV NS3/4A protease expressed Escherichia coli after 1 hr by time-... | 24900304 |
| Hepatitis C virus | IC50 | = | 21.0 | nM | 7.68 | Antiviral activity against HCV1b con1 infected in human HuH7 cells assessed as i... | 24900304 |
| Hepatitis C virus | IC50 | = | 410.0 | nM | 6.39 | 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 |
Data from ChEMBL 36 via Core Engine