Compound Detail
CHEMBL1836719
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL1836719 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJCQGDBVLKOAHP-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
348.5
MW (Da)
4.26
ALogP
6
HBA
1
HBD
63.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Kd 2 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase 17B CHEMBL3980 | Kd | 8.42 | 8.42 | 3.8 | 1 |
| Serine/threonine-protein kinase 17B CHEMBL3980 | IC50 | 7.7 | 7.19 | 20.0 | 2 |
| Serine/threonine-protein kinase 17A CHEMBL4525 | Kd | 6.64 | 6.64 | 230.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 8 CHEMBL4899 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase 17B | Kd | = | 3.8 | nM | 8.42 | Binding affinity to N-terminal His-tagged STK17B kinase domain (25 to 329 residu... | 33215924 |
| Serine/threonine-protein kinase 17B | IC50 | = | 20.0 | nM | 7.7 | Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (u... | 33215924 |
| Serine/threonine-protein kinase 17B | IC50 | = | 210.0 | nM | 6.68 | Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) ex... | 33215924 |
| Serine/threonine-protein kinase 17A | Kd | = | 230.0 | nM | 6.64 | Binding affinity to STK17A (unknown origin) by KINOMEscan scanMAX assay | 33215924 |
| Mitogen-activated protein kinase kinase kinase 8 | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of TPL2 | 21862328 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33215924 | 10.1021/acs.jmedchem.0c01174 | Serine/threonine-protein kinase 17B | 5 |
| 33215924 | 10.1021/acs.jmedchem.0c01174 | Serine/threonine-protein kinase 17A | 2 |
| 21862328 | 10.1016/j.bmcl.2011.07.069 | Mitogen-activated protein kinase kinase kinase 8 | 1 |
| 33215924 | 10.1021/acs.jmedchem.0c01174 | Unchecked | 1 |
| 33215924 | 10.1021/acs.jmedchem.0c01174 | ADMET | 1 |
| 33215924 | 10.1021/acs.jmedchem.0c01174 | No relevant target | 1 |
| - | 10.6019/CHEMBL5724564 | Hepatocyte spheroids | 1 |
Data from ChEMBL 36 via Core Engine