Compound Detail
CHEMBL4067557
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Basic Information
| ChEMBL ID | CHEMBL4067557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRIMGCCVXQKXAF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
14
Publications
0
Known Names
Molecular Properties
320.7
MW (Da)
1.05
ALogP
7
HBA
3
HBD
114.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204 | IC50 | 9.85 | 9.85 | 0.1 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 1/2 CHEMBL3883293 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 79.0 | % | Mus musculus |
| F | 50.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| F | 54.0 | % | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 2 | IC50 | = | 0.14 | nM | 9.85 | Inhibition of full length N-terminal GST-tagged recombinant human MNK2 expressed... | 29526098 |
| MAP kinase-interacting serine/threonine-protein kinase 1 | IC50 | = | 2.2 | nM | 8.66 | Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect ... | 29526098 |
| MAP kinase-interacting serine/threonine-protein kinase 1/2 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of MNK1/2 in human HCT116 cells assessed as decrease in eIF4E phospho... | 29526098 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29526098 | 10.1021/acs.jmedchem.7b01795 | Liver | 3 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | ADMET | 2 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | MAP kinase-interacting serine/threonine-protein kinase 1 | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | MAP kinase-interacting serine/threonine-protein kinase 2 | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | MAP kinase-interacting serine/threonine-protein kinase 1/2 | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | Vascular endothelial growth factor receptor 2 | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | No relevant target | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | Mus musculus | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | Rattus norvegicus | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | Canis familiaris | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | Cynomolgus monkey | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | Serine/threonine-protein kinase 17A | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | Serine/threonine-protein kinase BRSK1 | 1 |
| 29526098 | 10.1021/acs.jmedchem.7b01795 | Dual specificity tyrosine-phosphorylation-regulated kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine