Compound Detail
CHEMBL4440223
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Basic Information
| ChEMBL ID | CHEMBL4440223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFAUAZYINZOIAU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
350.4
MW (Da)
3.34
ALogP
5
HBA
1
HBD
83.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 1/2 CHEMBL3883293 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 25.1 | mL.min-1.g-1 | Mus musculus |
| CL | 7.9 | mL.min-1.g-1 | 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 | = | 60.0 | nM | 7.22 | Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) e... | 31910010 |
| MAP kinase-interacting serine/threonine-protein kinase 2 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) e... | 31910010 |
| MAP kinase-interacting serine/threonine-protein kinase 1/2 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of MNK1/MNK2 in human HeLa cells overexpressing eIF4E assessed as red... | 31910010 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31910010 | 10.1021/acs.jmedchem.9b01582 | ADMET | 5 |
| 31910010 | 10.1021/acs.jmedchem.9b01582 | Cytochrome P450 2D6 | 1 |
| 31910010 | 10.1021/acs.jmedchem.9b01582 | Cytochrome P450 3A4 | 1 |
| 31910010 | 10.1021/acs.jmedchem.9b01582 | No relevant target | 1 |
| 31910010 | 10.1021/acs.jmedchem.9b01582 | MAP kinase-interacting serine/threonine-protein kinase 1 | 1 |
| 31910010 | 10.1021/acs.jmedchem.9b01582 | MAP kinase-interacting serine/threonine-protein kinase 2 | 1 |
| 31910010 | 10.1021/acs.jmedchem.9b01582 | MAP kinase-interacting serine/threonine-protein kinase 1/2 | 1 |
Data from ChEMBL 36 via Core Engine