Compound Detail
CHEMBL5565459
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OCCN1C[C@@H]2C[C@H]1CN2c1ccc(Nc2ncc(F)c(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cn1
Basic Information
| ChEMBL ID | CHEMBL5565459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAUVGWZEHNGPFI-VXKWHMMOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
3.22
ALogP
10
HBA
2
HBD
106.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myosin light chain kinase family member 4 CHEMBL5426 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Serine/threonine-protein kinase 17A CHEMBL4525 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| Dual specificity protein kinase CLK4 CHEMBL4203 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myosin light chain kinase family member 4 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of MYLK4 (unknown origin) in presence of ATP | 38894933 |
| Serine/threonine-protein kinase 17A | IC50 | = | 48.0 | nM | 7.32 | Inhibition of STK17A (unknown origin) in presence of ATP | 38894933 |
| Dual specificity protein kinase CLK4 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of CLK4 (unknown origin) in presence of ATP | 38894933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38894933 | 10.1021/acsmedchemlett.4c00125 | Serine/threonine-protein kinase 17A | 1 |
| 38894933 | 10.1021/acsmedchemlett.4c00125 | Myosin light chain kinase family member 4 | 1 |
| 38894933 | 10.1021/acsmedchemlett.4c00125 | Dual specificity protein kinase CLK4 | 1 |
Data from ChEMBL 36 via Core Engine