Compound Detail
CHEMBL3102859
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Basic Information
| ChEMBL ID | CHEMBL3102859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXEPUZVUZPLZMS-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
270.3
MW (Da)
4.90
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TRAF2 and NCK-interacting protein kinase CHEMBL4527 | IC50 | 8.04 | 8.04 | 9.2 | 1 |
| Cyclin-dependent kinase 8 CHEMBL5719 | IC50 | 7.22 | 7.22 | 60.3 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| Tyrosine-protein kinase receptor UFO CHEMBL4895 | IC50 | 5.39 | 5.39 | 4060.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TRAF2 and NCK-interacting protein kinase | IC50 | = | 9.2 | nM | 8.04 | Inhibition of TNIK (unknown origin) | 33340663 |
| Cyclin-dependent kinase 8 | IC50 | = | 60.3 | nM | 7.22 | Inhibition of CDK8 (unknown origin) in presence of ATP by ADP-Glo assay | 36889252 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | IC50 | = | 410.0 | nM | 6.39 | Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) ex... | 24188002 |
| Tyrosine-protein kinase receptor UFO | IC50 | = | 4060.0 | nM | 5.39 | Inhibition of recombinant human His-tagged AXL expressed in insect cells after 6... | 28094183 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28094183 | 10.1016/j.bmcl.2017.01.015 | Tyrosine-protein kinase receptor UFO | 2 |
| 30742435 | 10.1021/acs.jmedchem.8b01714 | Receptor-type tyrosine-protein kinase FLT3 | 2 |
| 36889252 | 10.1016/j.ejmech.2023.115214 | Cyclin-dependent kinase 8 | 2 |
| 24188002 | 10.1021/jm401049v | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 1 |
| 30742435 | 10.1021/acs.jmedchem.8b01714 | MV4-11 | 1 |
| 33340663 | 10.1016/j.bmcl.2020.127749 | TRAF2 and NCK-interacting protein kinase | 1 |
| 34715306 | 10.1016/j.bmcl.2021.128418 | Serine/threonine-protein kinase Nek1 | 1 |
Data from ChEMBL 36 via Core Engine