Compound Detail
CHEMBL599111
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Basic Information
| ChEMBL ID | CHEMBL599111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFYDDUABVTWOCJ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
3.73
ALogP
11
HBA
1
HBD
112.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Kd 1 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | Kd | 5.72 | 5.72 | 1900.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 9 | IC50 | = | 100.0 | nM | 7.0 | Displacement of biotin-labeled pep-JIP1from JNK2 by DELFIA assay | 20045647 |
| Mitogen-activated protein kinase 9 | Kd | = | 1900.0 | nM | 5.72 | Inhibition of JNK2 C163S mutant by isothermal calorimetry | 20045647 |
| Mitogen-activated protein kinase 8 | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of JNK1 by TR-FRET assay | 20045647 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20045647 | 10.1016/j.bmc.2009.12.013 | Plasma | 2 |
| 20045647 | 10.1016/j.bmc.2009.12.013 | Mitogen-activated protein kinase 9 | 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 |
Data from ChEMBL 36 via Core Engine