Compound Detail
CHEMBL4558413
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C#CCCC1(CCN(CC)c2ccc(Oc3ccc(-c4[nH]c5cccc(F)c5c(=O)c4C)cc3F)cc2)N=N1
Basic Information
| ChEMBL ID | CHEMBL4558413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSOARXDSKFKJSL-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
7.37
ALogP
5
HBA
1
HBD
70.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.1
IC50 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 8.1 | 8.1 | 8.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 8.0 | nM | 8.1 | Antiviral activity against EGFP-fused HCV JFH-1 harboring K78E/E2-G451R/NS3-M260... | 30938999 |
| Unchecked | IC50 | = | 250.0 | nM | 6.6 | Inhibition of C-terminal 6-His tagged recombinant human DHODH N-terminal domain ... | 30938999 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30938999 | 10.1021/acs.jmedchem.9b00091 | Hepatitis C virus | 2 |
| 30938999 | 10.1021/acs.jmedchem.9b00091 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine