Compound Detail
CHEMBL5183740
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COc1cc(N=S(C)(=O)C(C)(C)C)cc2ncnc(Nc3ccc(F)cc3O[C@H]3COC[C@H]3O)c12
Basic Information
| ChEMBL ID | CHEMBL5183740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRWDDDSGEGTXIY-KSJUYSEISA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
4.19
ALogP
9
HBA
2
HBD
115.2
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718 | IC50 | 6.48 | 6.48 | 329.0 | 1 |
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 | = | 42.0 | nM | 7.38 | MNK2a In Vitro Kinase Assay (Assay 2): ASSAY SETUP: The inhibition of kinase act... | - |
| MAP kinase-interacting serine/threonine-protein kinase 1 | IC50 | = | 329.0 | nM | 6.48 | MNK1 In Vitro Kinase Assay (Assay 3): MNK1 Data can be obtained from the MNK1 Z′... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34533957 | 10.1021/acs.jmedchem.1c00368 | MAP kinase-interacting serine/threonine-protein kinase 2 | 1 |
| 34533957 | 10.1021/acs.jmedchem.1c00368 | MAP kinase-interacting serine/threonine-protein kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine