Compound Detail
CHEMBL4203889
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Basic Information
| ChEMBL ID | CHEMBL4203889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CARBAQLLNJEQRM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
12
PK Parameters
18
Publications
0
Known Names
Molecular Properties
409.4
MW (Da)
3.41
ALogP
6
HBA
0
HBD
83.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 1/2 CHEMBL3883293 | IC50 | 6.38 | 6.38 | 421.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 24093.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 6124.0 | ng.hr.mL-1 | Mus musculus |
| CL | 2.667 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 10758.33 | nM | Mus musculus |
| F | 79.0 | % | Mus musculus |
| T1/2 | 2.14 | hr | Mus musculus |
| T1/2 | 2.32 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Canis lupus familiaris |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 0.8833 | hr | Homo sapiens |
| Tmax | 0.5 | hr | Mus musculus |
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 | = | 23.0 | nM | 7.64 | Inhibition of GST-tagged MNK1 (37 to 341 residues) (unknown origin) expressed in... | 29683667 |
| MAP kinase-interacting serine/threonine-protein kinase 2 | IC50 | = | 41.0 | nM | 7.39 | Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in... | 29683667 |
| MAP kinase-interacting serine/threonine-protein kinase 1/2 | IC50 | = | 421.0 | nM | 6.38 | Inhibition of MNK1/2 in human HeLa cells assessed as decrease in eIF4E phosphory... | 29683667 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29683667 | 10.1021/acs.jmedchem.7b01714 | Mus musculus | 9 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | ADMET | 8 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | Unchecked | 3 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | No relevant target | 3 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | Receptor-type tyrosine-protein kinase FLT3 | 2 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | Platelet-derived growth factor receptor alpha | 2 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | MAP kinase-interacting serine/threonine-protein kinase 2 | 2 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | MAP kinase-interacting serine/threonine-protein kinase 1 | 1 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | P3HR-1 | 1 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | MAP kinase-interacting serine/threonine-protein kinase 1/2 | 1 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | Cytochrome P450 3A4 | 1 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | Cytochrome P450 2D6 | 1 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | Serine/threonine-protein kinase 17A | 1 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | Mast/stem cell growth factor receptor Kit | 1 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | Platelet-derived growth factor receptor beta | 1 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | Phosphorylase b kinase gamma catalytic chain, liver/testis isoform | 1 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | SRSF protein kinase 3 | 1 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | DOHH-2 | 1 |
Data from ChEMBL 36 via Core Engine