Compound Detail
CHEMBL3957128
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CCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)NCCN(C)C)c4)c(C)nc23)ccn1
Basic Information
| ChEMBL ID | CHEMBL3957128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNQKCCGKHNFWRD-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
558.1
MW (Da)
3.78
ALogP
9
HBA
2
HBD
113.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.82
IC50 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4-kinase beta CHEMBL3268 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Coxsackievirus B3 CHEMBL613554 | EC50 | 6.82 | 6.82 | 151.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 6.46 | 5.765 | 350.0 | 2 |
| Phosphatidylinositol 4-kinase alpha CHEMBL3667 | IC50 | 5.95 | 5.95 | 1128.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4-kinase beta | IC50 | = | 9.0 | nM | 8.05 | Inhibition of PI4KB (unknown origin) by ADP-Glo kinase assay | 28004945 |
| Coxsackievirus B3 | EC50 | = | 151.0 | nM | 6.82 | Anticoxsackie activity against CVB3 strain Nancy infected in human HeLa cells as... | 28004945 |
| Hepatitis C virus | EC50 | = | 350.0 | nM | 6.46 | Antiviral activity against HCV 1b infected in human HuH7-lunet cells after 3 day... | 28004945 |
| Phosphatidylinositol 4-kinase alpha | IC50 | = | 1128.0 | nM | 5.95 | Inhibition of PI4KA (unknown origin) by ADP-Glo kinase assay | 28004945 |
| Hepatitis C virus | EC50 | = | 8506.0 | nM | 5.07 | 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 | Phosphatidylinositol 4-kinase alpha | 2 |
| 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 | Coxsackievirus B3 | 1 |
Data from ChEMBL 36 via Core Engine