Compound Detail
CHEMBL4568440
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Basic Information
| ChEMBL ID | CHEMBL4568440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVYSKMXHCGBBQU-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
464.4
MW (Da)
5.43
ALogP
6
HBA
2
HBD
78.0
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 3 CHEMBL5432 | IC50 | 7.62 | 6.5867 | 24.0 | 3 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| HEL CHEMBL613888 | IC50 | 5.0 | 5.0 | 9981.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 3 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of GLK (unknown origin) by alphascreen assay | 29636220 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of human recombinant N-terminal hexahistidine tagged JAK2 JH1 catalyt... | 30981578 |
| Mitogen-activated protein kinase kinase kinase kinase 3 | IC50 | = | 731.0 | nM | 6.14 | Inhibition of GLK (unknown origin) by alphascreen assay | 29636220 |
| Mitogen-activated protein kinase kinase kinase kinase 3 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of GLK (unknown origin) transfected in human 293T cells co-transfecte... | 29636220 |
| HEL | IC50 | = | 9981.0 | nM | 5.0 | Antiproliferative activity against HEL cells harboring JAK2 V617F mutant measure... | 30981578 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29636220 | 10.1016/j.bmcl.2018.03.032 | Mitogen-activated protein kinase kinase kinase kinase 3 | 4 |
| 30981578 | 10.1016/j.bmcl.2019.04.011 | Tyrosine-protein kinase JAK2 | 1 |
| 30981578 | 10.1016/j.bmcl.2019.04.011 | HEL | 1 |
Data from ChEMBL 36 via Core Engine