Compound Detail
CHEMBL4094080
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Basic Information
| ChEMBL ID | CHEMBL4094080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMKWRVSEWQLUIX-WKILWMFISA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
331.4
MW (Da)
2.81
ALogP
6
HBA
1
HBD
78.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.68
IC50 3 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204 | IC50 | 8.11 | 8.11 | 7.8 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 1/2 CHEMBL3883293 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| HCT-116 CHEMBL394 | EC50 | 6.68 | 6.68 | 210.0 | 1 |
| SW-620 CHEMBL612262 | EC50 | 6.51 | 6.51 | 310.0 | 1 |
| PC-3 CHEMBL390 | EC50 | 6.23 | 6.23 | 590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 1 | IC50 | = | 1.5 | nM | 8.82 | Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect ... | 29526098 |
| MAP kinase-interacting serine/threonine-protein kinase 2 | IC50 | = | 7.8 | nM | 8.11 | Inhibition of full length N-terminal GST-tagged recombinant human MNK2 expressed... | 29526098 |
| MAP kinase-interacting serine/threonine-protein kinase 1/2 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of MNK1/2 in human HCT116 cells assessed as decrease in eIF4E phospho... | 29526098 |
| HCT-116 | EC50 | = | 210.0 | nM | 6.68 | Antiproliferative activity against human HCT116 cells after 72 hrs by CellTiter-... | 29526098 |
| SW-620 | EC50 | = | 310.0 | nM | 6.51 | Antiproliferative activity against human SW620 cells after 72 hrs by CellTiter-G... | 29526098 |
| PC-3 | EC50 | = | 590.0 | nM | 6.23 | Antiproliferative activity against human PC3 cells after 72 hrs by CellTiter-Glo... | 29526098 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29526098 | 10.1021/acs.jmedchem.7b01795 | Platelet-derived growth factor receptor alpha | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | Ribosomal protein S6 kinase alpha-1 | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | 5'-AMP-activated protein kinase subunit gamma-1 | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | 5'-AMP-activated protein kinase subunit beta-1 | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | 5'-AMP-activated protein kinase catalytic subunit alpha-1 | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | Interleukin-1 receptor-associated kinase 1 | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | Rho-associated protein kinase 1 | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | Calcium/calmodulin-dependent protein kinase type II subunit alpha | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | Serine/threonine-protein kinase pim-1 | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | Dual specificity protein kinase CLK1 | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | Cyclin-dependent kinase 2 | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | MAP kinase-interacting serine/threonine-protein kinase 1 | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | Platelet-derived growth factor receptor beta | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | Vascular endothelial growth factor receptor 2 | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | SW-620 | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | HCT-116 | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | PC-3 | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | MAP kinase-interacting serine/threonine-protein kinase 1/2 | 1 |
Data from ChEMBL 36 via Core Engine