Compound Detail
CHEMBL4641839
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C[C@@H]1CN(C(=O)Nc2cc(-c3cn(C4CCOCC4)c4cnccc34)ccn2)C[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL4641839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBWADSMGGCCSJS-CALCHBBNSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
4.09
ALogP
6
HBA
1
HBD
81.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | IC50 | 7.36 | 7.36 | 43.3 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.18 | 4.9 | 6600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | IC50 | = | 43.3 | nM | 7.36 | Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues)... | 32077280 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 6600.0 | nM | 5.18 | Inhibition of human ERG by Qpatch S8 assay | 32077280 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 24000.0 | nM | 4.62 | Displacement of [3H]dofetilide from human ERG expressed in CHO cells incubated f... | 32077280 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32077280 | 10.1021/acs.jmedchem.9b01624 | ADMET | 3 |
| 32077280 | 10.1021/acs.jmedchem.9b01624 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 32077280 | 10.1021/acs.jmedchem.9b01624 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 1 |
| 32077280 | 10.1021/acs.jmedchem.9b01624 | Glycogen synthase kinase-3 beta | 1 |
Data from ChEMBL 36 via Core Engine