Compound Detail
CHEMBL4216991
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Basic Information
| ChEMBL ID | CHEMBL4216991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXZQZRCDEXIVBU-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
3.32
ALogP
6
HBA
0
HBD
77.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 1/2 CHEMBL3883293 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204 | IC50 | 6.3 | 6.3 | 500.0 | 2 |
| MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718 | IC50 | 6.3 | 6.3 | 499.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 48.0 | % | Mus musculus |
| T1/2 | 0.6167 | hr | Mus musculus |
| T1/2 | 0.6833 | 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 1/2 | IC50 | = | 440.0 | nM | 6.36 | Inhibition of MNK1/2 in human HeLa cells assessed as decrease in eIF4E phosphory... | 29683667 |
| MAP kinase-interacting serine/threonine-protein kinase 2 | IC50 | = | 502.0 | nM | 6.3 | Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in... | 29683667 |
| MAP kinase-interacting serine/threonine-protein kinase 1 | IC50 | = | 499.0 | nM | 6.3 | Inhibition of GST-tagged MNK1 (37 to 341 residues) (unknown origin) expressed in... | 29683667 |
| MAP kinase-interacting serine/threonine-protein kinase 1 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of MNK1 (unknown origin) | 37360400 |
| MAP kinase-interacting serine/threonine-protein kinase 2 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of MNK2 (unknown origin) | 37360400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29683667 | 10.1021/acs.jmedchem.7b01714 | ADMET | 6 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | No relevant target | 3 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | Mus musculus | 1 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | Cytochrome P450 2D6 | 1 |
| 29683667 | 10.1021/acs.jmedchem.7b01714 | Cytochrome P450 3A4 | 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 |
| 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