Compound Detail
CHEMBL611079
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Basic Information
| ChEMBL ID | CHEMBL611079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEWZDJYSVBMQJT-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
319.4
MW (Da)
2.11
ALogP
10
HBA
1
HBD
103.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.8
Kd 2 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 6.55 | 5.935 | 280.0 | 2 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | Kd | 5.55 | 5.465 | 2800.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 9 | IC50 | = | 160.0 | nM | 6.8 | Displacement of biotin-labeled pep-JIP1from JNK2 by DELFIA assay | 20045647 |
| Mitogen-activated protein kinase 8 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of JNK1 (unknown origin) incubated for 1 hr by TR-FRET assay | 35200035 |
| Mitogen-activated protein kinase 9 | Kd | = | 2800.0 | nM | 5.55 | Inhibition of wild-type JNK2 by isothermal calorimetry | 20045647 |
| Mitogen-activated protein kinase 9 | Kd | = | 4200.0 | nM | 5.38 | Inhibition of JNK2 C163S mutant by isothermal calorimetry | 20045647 |
| Mitogen-activated protein kinase 8 | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of JNK1 by TR-FRET assay | 20045647 |
| Unchecked | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of JNK-mediated TNF-alpha-stimulated c-Jun phosphorylation by cell-ba... | 20045647 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20045647 | 10.1016/j.bmc.2009.12.013 | Mitogen-activated protein kinase 9 | 3 |
| 20045647 | 10.1016/j.bmc.2009.12.013 | Plasma | 2 |
| 20045647 | 10.1016/j.bmc.2009.12.013 | Unchecked | 2 |
| 20045647 | 10.1016/j.bmc.2009.12.013 | Mitogen-activated protein kinase 8 | 1 |
| 20045647 | 10.1016/j.bmc.2009.12.013 | ADMET | 1 |
| 20045647 | 10.1016/j.bmc.2009.12.013 | Mitogen-activated protein kinase 14 | 1 |
| 20045647 | 10.1016/j.bmc.2009.12.013 | RAC-alpha serine/threonine-protein kinase | 1 |
| 20045647 | 10.1016/j.bmc.2009.12.013 | Furin | 1 |
| 20045647 | 10.1016/j.bmc.2009.12.013 | Lethal factor | 1 |
| 35200035 | 10.1021/acs.jmedchem.1c01947 | Mitogen-activated protein kinase 8 | 1 |
Data from ChEMBL 36 via Core Engine