Compound Detail
CHEMBL5183800
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O=S1(=Nc2cc(Cl)c3c(Nc4ccc(F)cc4O[C@H]4COC[C@@H]4O)ncnc3c2)CCC1
Basic Information
| ChEMBL ID | CHEMBL5183800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCQQKYFEUUGRAR-HKUYNNGSSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
478.9
MW (Da)
3.81
ALogP
8
HBA
2
HBD
105.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718 | IC50 | 7.75 | 6.25 | 18.0 | 2 |
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 | = | 2.0 | nM | 8.7 | MNK2a In Vitro Kinase Assay (Assay 2): ASSAY SETUP: The inhibition of kinase act... | - |
| MAP kinase-interacting serine/threonine-protein kinase 1 | IC50 | = | 18.0 | nM | 7.75 | MNK1 In Vitro Kinase Assay (Assay 3): MNK1 Data can be obtained from the MNK1 Z′... | - |
| MAP kinase-interacting serine/threonine-protein kinase 1 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of Mnk1 (unknown origin) | 34533957 |
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