Compound Detail
CHEMBL1630211
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COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@@]5(C(=O)O)C[C@@H]5/C=C\CCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccn3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL1630211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEJJPXYSCDXELC-AEQRRLRWSA-N |
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
699.8
MW (Da)
5.03
ALogP
9
HBA
3
HBD
169.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 8.18 | 7.4529 | 6.6 | 7 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 6.6 | nM | 8.18 | Antiviral activity against Hepatitis C virus isolate Con1 infected in human Huh7... | 18694956 |
| Hepatitis C virus | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against Hepatitis C virus genotype 1a H77 infected in human H... | 18694956 |
| Hepatitis C virus | EC50 | = | 22.0 | nM | 7.66 | Antiviral activity against Hepatitis C virus isolate Con1 transfected with NS5B ... | 18694956 |
| Hepatitis C virus | EC50 | = | 23.0 | nM | 7.64 | Antiviral activity against Hepatitis C virus isolate Con1 transfected with NS5B ... | 18694956 |
| Hepatitis C virus | EC50 | = | 26.0 | nM | 7.58 | Antiviral activity against Hepatitis C virus isolate Con1 transfected with NS5B ... | 18694956 |
| Hepatitis C virus | EC50 | = | 53.0 | nM | 7.28 | Antiviral activity against Hepatitis C virus isolate Con1 transfected with NS5B ... | 18694956 |
| Hepatitis C virus | EC50 | = | 740.0 | nM | 6.13 | Antiviral activity against Hepatitis C virus genotype 2a JFH1 infected in human ... | 18694956 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18694956 | 10.1128/aac.00533-08 | Hepatitis C virus | 13 |
Data from ChEMBL 36 via Core Engine