Compound Detail
CHEMBL4216109
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4216109 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTBKRHUBYKAUFQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
450.6
MW (Da)
4.10
ALogP
6
HBA
0
HBD
77.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 1/2 CHEMBL3883293 | IC50 | 6.37 | 6.37 | 431.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 347.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 153.15 | nM | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 0.7833 | hr | Homo sapiens |
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 | = | 9.0 | nM | 8.05 | Inhibition of GST-tagged MNK1 (37 to 341 residues) (unknown origin) expressed in... | 29683667 |
| MAP kinase-interacting serine/threonine-protein kinase 2 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in... | 29683667 |
| MAP kinase-interacting serine/threonine-protein kinase 1/2 | IC50 | = | 431.0 | nM | 6.37 | 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 | ADMET | 4 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | No relevant target | 3 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | Mus musculus | 2 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | Unchecked | 1 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | MAP kinase-interacting serine/threonine-protein kinase 1/2 | 1 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | MAP kinase-interacting serine/threonine-protein kinase 2 | 1 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | MAP kinase-interacting serine/threonine-protein kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine