Compound Detail
CHEMBL4204438
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Basic Information
| ChEMBL ID | CHEMBL4204438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRVMCTQCWVQBNL-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
421.5
MW (Da)
3.93
ALogP
5
HBA
0
HBD
64.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204 | IC50 | 7.14 | 7.14 | 72.0 | 2 |
| MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718 | IC50 | 7.08 | 7.08 | 84.0 | 2 |
| MAP kinase-interacting serine/threonine-protein kinase 1/2 CHEMBL3883293 | IC50 | 6.64 | 6.64 | 229.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1833 | hr | Mus musculus |
| T1/2 | 0.3333 | 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 2 | IC50 | = | 72.0 | nM | 7.14 | Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in... | 29683667 |
| MAP kinase-interacting serine/threonine-protein kinase 2 | IC50 | = | 72.0 | nM | 7.14 | Inhibition of MNK2 (unknown origin) | 37360400 |
| MAP kinase-interacting serine/threonine-protein kinase 1 | IC50 | = | 84.0 | nM | 7.08 | Inhibition of GST-tagged MNK1 (37 to 341 residues) (unknown origin) expressed in... | 29683667 |
| MAP kinase-interacting serine/threonine-protein kinase 1 | IC50 | = | 84.0 | nM | 7.08 | Inhibition of MNK1 (unknown origin) | 37360400 |
| MAP kinase-interacting serine/threonine-protein kinase 1/2 | IC50 | = | 229.0 | nM | 6.64 | Inhibition of MNK1/2 in human HeLa cells assessed as decrease in eIF4E phosphory... | 29683667 |
| Cytochrome P450 3A4 | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei... | 29683667 |
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 | 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