Compound Detail
CHEMBL1836641
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Basic Information
| ChEMBL ID | CHEMBL1836641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWDISKBCTNXZQH-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
326.3
MW (Da)
2.70
ALogP
6
HBA
2
HBD
101.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.52
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase 17B CHEMBL3980 | Kd | 7.52 | 7.52 | 30.0 | 1 |
| Serine/threonine-protein kinase 17A CHEMBL4525 | Kd | 6.6 | 6.6 | 250.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 8 CHEMBL4899 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase 17B | Kd | = | 30.0 | nM | 7.52 | Binding affinity to N-terminal His-tagged STK17B kinase domain (25 to 329 residu... | 33215924 |
| Serine/threonine-protein kinase 17A | Kd | = | 250.0 | nM | 6.6 | Binding affinity to STK17A (unknown origin) by KINOMEscan scanMAX assay | 33215924 |
| Mitogen-activated protein kinase kinase kinase 8 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of TPL2 | 21862328 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33215924 | 10.1021/acs.jmedchem.0c01174 | Serine/threonine-protein kinase 17B | 2 |
| 21862328 | 10.1016/j.bmcl.2011.07.069 | Unchecked | 2 |
| 21862328 | 10.1016/j.bmcl.2011.07.069 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 33215924 | 10.1021/acs.jmedchem.0c01174 | Unchecked | 1 |
| 21862328 | 10.1016/j.bmcl.2011.07.069 | Serine/threonine-protein kinase Chk1 | 1 |
| 21862328 | 10.1016/j.bmcl.2011.07.069 | Serine/threonine-protein kinase Nek2 | 1 |
| 21862328 | 10.1016/j.bmcl.2011.07.069 | Serine/threonine-protein kinase 3 | 1 |
| 21862328 | 10.1016/j.bmcl.2011.07.069 | Serine/threonine-protein kinase Chk2 | 1 |
| 21862328 | 10.1016/j.bmcl.2011.07.069 | Epidermal growth factor receptor | 1 |
| 21862328 | 10.1016/j.bmcl.2011.07.069 | Aurora kinase A | 1 |
| 21862328 | 10.1016/j.bmcl.2011.07.069 | Glycogen synthase kinase-3 beta | 1 |
| 21862328 | 10.1016/j.bmcl.2011.07.069 | Tyrosine-protein kinase JAK3 | 1 |
| 21862328 | 10.1016/j.bmcl.2011.07.069 | Mitogen-activated protein kinase kinase kinase 8 | 1 |
| 21862328 | 10.1016/j.bmcl.2011.07.069 | Cyclin-dependent kinase 2/cyclin A | 1 |
| 21862328 | 10.1016/j.bmcl.2011.07.069 | Serine/threonine-protein kinase RIO1 | 1 |
| 21862328 | 10.1016/j.bmcl.2011.07.069 | MAP kinase-activated protein kinase 2 | 1 |
| 21862328 | 10.1016/j.bmcl.2011.07.069 | Hepatocyte growth factor receptor | 1 |
| 21862328 | 10.1016/j.bmcl.2011.07.069 | Tyrosine-protein kinase Lck | 1 |
| 21862328 | 10.1016/j.bmcl.2011.07.069 | Casein kinase I isoform alpha | 1 |
| 21862328 | 10.1016/j.bmcl.2011.07.069 | Fibroblast growth factor receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine