Compound Detail
CHEMBL3401985
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Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)[nH]n1
Basic Information
| ChEMBL ID | CHEMBL3401985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHGXNIGDTNEHGJ-DJZCKWSOSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
437.4
MW (Da)
4.11
ALogP
6
HBA
4
HBD
115.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.92
EC50 1 meas. best 6.85
IC50 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
| Influenza A virus CHEMBL613740 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Glycogen synthase kinase-3 CHEMBL2095188 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | EC50 | = | 140.0 | nM | 6.85 | Antiviral activity against influenza A virus A/PR/8/34 strain incubated with MDC... | 25827523 |
| Influenza A virus | IC50 | = | 160.0 | nM | 6.8 | Antiviral activity against Influenza A virus A/PR/8/34 strain incubated with MDC... | 25827523 |
| Glycogen synthase kinase-3 | Ki | = | 1200.0 | nM | 5.92 | Inhibition of GSK3 (unknown origin) | 25827523 |
| Serine/threonine-protein kinase PLK1 | Ki | = | 1700.0 | nM | 5.77 | Inhibition of PLK (unknown origin) | 25827523 |
| Receptor-type tyrosine-protein kinase FLT3 | Ki | = | 4000.0 | nM | 5.4 | Inhibition of FLT3 (unknown origin) | 25827523 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25827523 | 10.1016/j.bmcl.2015.03.013 | Influenza A virus | 3 |
| 25827523 | 10.1016/j.bmcl.2015.03.013 | Interleukin-1 receptor-associated kinase 4 | 1 |
| 25827523 | 10.1016/j.bmcl.2015.03.013 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 25827523 | 10.1016/j.bmcl.2015.03.013 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 25827523 | 10.1016/j.bmcl.2015.03.013 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
| 25827523 | 10.1016/j.bmcl.2015.03.013 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 25827523 | 10.1016/j.bmcl.2015.03.013 | Hepatocyte growth factor receptor | 1 |
| 25827523 | 10.1016/j.bmcl.2015.03.013 | Serine/threonine-protein kinase PLK1 | 1 |
| 25827523 | 10.1016/j.bmcl.2015.03.013 | Cyclin-dependent kinase 2 | 1 |
| 25827523 | 10.1016/j.bmcl.2015.03.013 | Tyrosine-protein kinase SYK | 1 |
| 25827523 | 10.1016/j.bmcl.2015.03.013 | cAMP-dependent protein kinase catalytic subunit alpha | 1 |
| 25827523 | 10.1016/j.bmcl.2015.03.013 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 25827523 | 10.1016/j.bmcl.2015.03.013 | Vascular endothelial growth factor receptor 2 | 1 |
| 25827523 | 10.1016/j.bmcl.2015.03.013 | Rho-associated protein kinase | 1 |
| 25827523 | 10.1016/j.bmcl.2015.03.013 | Mitogen-activated protein kinase 10 | 1 |
| 25827523 | 10.1016/j.bmcl.2015.03.013 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 25827523 | 10.1016/j.bmcl.2015.03.013 | Glycogen synthase kinase-3 | 1 |
| 25827523 | 10.1016/j.bmcl.2015.03.013 | Tyrosine-protein kinase JAK2 | 1 |
Data from ChEMBL 36 via Core Engine