Compound Detail
CHEMBL4647416
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CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
Basic Information
| ChEMBL ID | CHEMBL4647416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQVNWJXQFRWTDU-JCNLHEQBSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
517.5
MW (Da)
6.02
ALogP
7
HBA
2
HBD
87.6
PSA (Ų)
0.37
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 9.8
EC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | Kd | 9.8 | 9.8 | 0.2 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | EC50 | 8.15 | 8.15 | 7.0 | 1 |
| Maternal embryonic leucine zipper kinase CHEMBL4578 | Kd | 7.96 | 7.96 | 11.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Kd | = | 0.16 | nM | 9.8 | Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues... | 31757680 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | EC50 | = | 7.0 | nM | 8.15 | Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Reni... | 31757680 |
| Maternal embryonic leucine zipper kinase | Kd | = | 11.0 | nM | 7.96 | Binding affinity to wild-type human full length MELK (M1 to V651 residues) expre... | 31757680 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31757680 | 10.1016/j.bmc.2019.115193 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 2 |
| 31757680 | 10.1016/j.bmc.2019.115193 | HEK-293T | 1 |
| 31757680 | 10.1016/j.bmc.2019.115193 | Unchecked | 1 |
| 31757680 | 10.1016/j.bmc.2019.115193 | Maternal embryonic leucine zipper kinase | 1 |
Data from ChEMBL 36 via Core Engine