Compound Detail
CHEMBL4450463
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Basic Information
| ChEMBL ID | CHEMBL4450463 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZEKKRSPIVXYAJ-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
15
PK Parameters
10
Publications
0
Known Names
Molecular Properties
256.3
MW (Da)
2.63
ALogP
3
HBA
1
HBD
65.2
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204 | IC50 | 6.47 | 6.47 | 340.0 | 2 |
| MAP kinase-interacting serine/threonine-protein kinase 1/2 CHEMBL3883293 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718 | IC50 | 6.06 | 6.06 | 880.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 160.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 166.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 488.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 494.0 | ng.hr.mL-1 | Mus musculus |
| CL | 9.4 | mL.min-1.g-1 | Mus musculus |
| CL | 5.8 | mL.min-1.g-1 | Homo sapiens |
| CL | 100.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 168.33 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2399.53 | nM | Mus musculus |
| F | 61.0 | % | Mus musculus |
| T1/2 | 3.4 | hr | Mus musculus |
| T1/2 | 1.6 | hr | Mus musculus |
| Tmax | 0.17 | hr | Mus musculus |
| Vd | 30.0 | L.kg-1 | Mus musculus |
| Vd | 23.0 | L.kg-1 | 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 2 | IC50 | = | 340.0 | nM | 6.47 | Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) e... | 31910010 |
| MAP kinase-interacting serine/threonine-protein kinase 2 | IC50 | = | 340.0 | nM | 6.47 | Inhibition of MNK2 (unknown origin) | 37360400 |
| MAP kinase-interacting serine/threonine-protein kinase 1/2 | IC50 | = | 860.0 | nM | 6.07 | Inhibition of MNK1/MNK2 in human HeLa cells overexpressing eIF4E assessed as red... | 31910010 |
| MAP kinase-interacting serine/threonine-protein kinase 1 | IC50 | = | 880.0 | nM | 6.06 | Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) e... | 31910010 |
| MAP kinase-interacting serine/threonine-protein kinase 1 | IC50 | = | 880.0 | nM | 6.06 | Inhibition of MNK1 (unknown origin) | 37360400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31910010 | 10.1021/acs.jmedchem.9b01582 | ADMET | 19 |
| 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 |
| 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 |
| 37360400 | 10.1039/d3md00121k | No relevant target | 1 |
| 37360400 | 10.1039/d3md00121k | MAP kinase-interacting serine/threonine-protein kinase 1 | 1 |
| 37360400 | 10.1039/d3md00121k | MAP kinase-interacting serine/threonine-protein kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine