Compound Detail
CHEMBL3976651
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CCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)NCCO)c4)c(C)nc23)ccn1
Basic Information
| ChEMBL ID | CHEMBL3976651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUFHKDJSTXKARD-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
531.0
MW (Da)
3.21
ALogP
9
HBA
3
HBD
130.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.54
IC50 2 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4-kinase beta CHEMBL3268 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 7.54 | 6.19 | 29.0 | 2 |
| Coxsackievirus B3 CHEMBL613554 | EC50 | 7.24 | 7.24 | 58.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 7.12 | 7.12 | 75.0 | 1 |
| Phosphatidylinositol 4-kinase alpha CHEMBL3667 | IC50 | 4.87 | 4.87 | 13400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4-kinase beta | IC50 | = | 6.1 | nM | 8.21 | Inhibition of PI4KB (unknown origin) by ADP-Glo kinase assay | 28004945 |
| Hepatitis C virus | EC50 | = | 29.0 | nM | 7.54 | Antiviral activity against HCV 1b infected in human HuH7-lunet cells after 3 day... | 28004945 |
| Coxsackievirus B3 | EC50 | = | 58.0 | nM | 7.24 | Anticoxsackie activity against CVB3 strain Nancy infected in human HeLa cells as... | 28004945 |
| NON-PROTEIN TARGET | EC50 | = | 75.0 | nM | 7.12 | Antiviral activity against HRV1A infected in human HeLa cells assessed as reduct... | 28004945 |
| Phosphatidylinositol 4-kinase alpha | IC50 | = | 13400.0 | nM | 4.87 | Inhibition of PI4KA (unknown origin) by ADP-Glo kinase assay | 28004945 |
| Hepatitis C virus | EC50 | = | 14402.0 | nM | 4.84 | 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 beta | 2 |
| 28004945 | 10.1021/acs.jmedchem.6b01465 | Phosphatidylinositol 4-kinase type 2-alpha | 2 |
| 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 | Coxsackievirus B3 | 1 |
| 28004945 | 10.1021/acs.jmedchem.6b01465 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 28004945 | 10.1021/acs.jmedchem.6b01465 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 28004945 | 10.1021/acs.jmedchem.6b01465 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
| 28004945 | 10.1021/acs.jmedchem.6b01465 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
Data from ChEMBL 36 via Core Engine