Compound Detail
CHEMBL3894217
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CCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)N5CCOCC5)c4)c(C)nc23)ccn1
Basic Information
| ChEMBL ID | CHEMBL3894217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USRPZPRIGKRVPF-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
557.1
MW (Da)
3.96
ALogP
9
HBA
1
HBD
111.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.08
IC50 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4-kinase beta CHEMBL3268 | IC50 | 7.75 | 7.75 | 17.6 | 1 |
| Coxsackievirus B3 CHEMBL613554 | EC50 | 7.08 | 7.08 | 83.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.99 | 5.285 | 1025.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4-kinase beta | IC50 | = | 17.6 | nM | 7.75 | Inhibition of PI4KB (unknown origin) by ADP-Glo kinase assay | 28004945 |
| Coxsackievirus B3 | EC50 | = | 83.0 | nM | 7.08 | Anticoxsackie activity against CVB3 strain Nancy infected in human HeLa cells as... | 28004945 |
| Hepatitis C virus | EC50 | = | 1025.0 | nM | 5.99 | Antiviral activity against HCV 1b infected in human HuH7-lunet cells after 3 day... | 28004945 |
| Hepatitis C virus | EC50 | = | 25988.0 | nM | 4.58 | Antiviral activity against HCV 2a JFH1 infected in HUH 7-lunet cells after 3 day... | 28004945 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28004945 | 10.1021/acs.jmedchem.6b01465 | NON-PROTEIN TARGET | 3 |
| 28004945 | 10.1021/acs.jmedchem.6b01465 | Hepatitis C virus | 2 |
| 28004945 | 10.1021/acs.jmedchem.6b01465 | Phosphatidylinositol 4-kinase beta | 1 |
| 28004945 | 10.1021/acs.jmedchem.6b01465 | Phosphatidylinositol 4-kinase type 2-alpha | 1 |
| 28004945 | 10.1021/acs.jmedchem.6b01465 | Phosphatidylinositol 4-kinase alpha | 1 |
| 28004945 | 10.1021/acs.jmedchem.6b01465 | Coxsackievirus B3 | 1 |
Data from ChEMBL 36 via Core Engine