Compound Detail
CHEMBL4067661
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Basic Information
| ChEMBL ID | CHEMBL4067661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJUHKRNDDMOYGK-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
4.09
ALogP
3
HBA
4
HBD
104.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.02
IC50 3 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376 | IC50 | 6.32 | 6.32 | 476.0 | 1 |
| Dual specificity protein kinase CLK1 CHEMBL4224 | EC50 | 5.02 | 5.02 | 9600.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.66 | 4.605 | 22000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity tyrosine-phosphorylation-regulated kinase 1B | IC50 | = | 17.0 | nM | 7.77 | Inhibition of DYRK1B (unknown origin) using woodtide as substrate after 40 mins ... | 28206758 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | IC50 | = | 31.0 | nM | 7.51 | Inhibition of DYRK1A (unknown origin) using woodtide as substrate after 10 mins ... | 28206758 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 2 | IC50 | = | 476.0 | nM | 6.32 | Inhibition of DYRK2 (unknown origin) using woodtide as substrate after 40 mins i... | 28206758 |
| Dual specificity protein kinase CLK1 | EC50 | = | 9600.0 | nM | 5.02 | Inhibition of CLK1 (unknown origin) using KKGRSRSRSRSRSR as substrate after 40 m... | 28206758 |
| Unchecked | EC50 | = | 22000.0 | nM | 4.66 | Cytotoxicity against patient-derived RN1 cells assessed as reduction in cell via... | 28206758 |
| Unchecked | EC50 | = | 28000.0 | nM | 4.55 | Cytotoxicity against patient-derived SJH1 cells assessed as reduction in cell vi... | 28206758 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28206758 | 10.1021/acs.jmedchem.6b01840 | Unchecked | 6 |
| 28206758 | 10.1021/acs.jmedchem.6b01840 | Dual specificity protein kinase CLK1 | 1 |
| 28206758 | 10.1021/acs.jmedchem.6b01840 | Dual specificity tyrosine-phosphorylation-regulated kinase 2 | 1 |
| 28206758 | 10.1021/acs.jmedchem.6b01840 | Dual specificity tyrosine-phosphorylation-regulated kinase 1B | 1 |
| 28206758 | 10.1021/acs.jmedchem.6b01840 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 1 |
Data from ChEMBL 36 via Core Engine