Compound Detail
CHEMBL4749141
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Basic Information
| ChEMBL ID | CHEMBL4749141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSEGDFMLRPWOHH-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names
Molecular Properties
367.5
MW (Da)
3.23
ALogP
7
HBA
2
HBD
86.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 3 CHEMBL5432 | IC50 | 8.52 | 7.1467 | 3.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 39.9 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 59.9 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.38 | - | Mus musculus |
| T1/2 | 1.09 | hr | Rattus norvegicus |
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 | = | 3.0 | nM | 8.52 | Inhibition of GLK (unknown origin) by alphascreen assay | 29636220 |
| Mitogen-activated protein kinase kinase kinase kinase 3 | IC50 | = | 278.0 | nM | 6.56 | Inhibition of GLK (unknown origin) transfected in human 293T cells co-transfecte... | 29636220 |
| Mitogen-activated protein kinase kinase kinase kinase 3 | IC50 | = | 434.0 | nM | 6.36 | Inhibition of GLK in human T cells assessed as reduction in PKCtheta phosphoryla... | 29636220 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29636220 | 10.1016/j.bmcl.2018.03.032 | ADMET | 6 |
| 29636220 | 10.1016/j.bmcl.2018.03.032 | Mitogen-activated protein kinase kinase kinase kinase 3 | 4 |
| 29636220 | 10.1016/j.bmcl.2018.03.032 | cGMP-dependent protein kinase 1 | 2 |
| 29636220 | 10.1016/j.bmcl.2018.03.032 | Protein kinase C beta type | 2 |
| 29636220 | 10.1016/j.bmcl.2018.03.032 | Tyrosine-protein kinase Lyn | 2 |
| 29636220 | 10.1016/j.bmcl.2018.03.032 | Cyclin-dependent kinase 5/CDK5 activator 1 | 2 |
| 29636220 | 10.1016/j.bmcl.2018.03.032 | Serine/threonine-protein kinase WNK1 | 1 |
| 29636220 | 10.1016/j.bmcl.2018.03.032 | Leukocyte tyrosine kinase receptor | 1 |
| 29636220 | 10.1016/j.bmcl.2018.03.032 | Tyrosine-protein kinase receptor TYRO3 | 1 |
| 29636220 | 10.1016/j.bmcl.2018.03.032 | Serine/threonine-protein kinase ULK2 | 1 |
| 29636220 | 10.1016/j.bmcl.2018.03.032 | Serine/threonine-protein kinase ULK3 | 1 |
| 29636220 | 10.1016/j.bmcl.2018.03.032 | Serine/threonine-protein kinase VRK1 | 1 |
| 29636220 | 10.1016/j.bmcl.2018.03.032 | Serine/threonine-protein kinase VRK2 | 1 |
| 29636220 | 10.1016/j.bmcl.2018.03.032 | Wee1-like protein kinase | 1 |
| 29636220 | 10.1016/j.bmcl.2018.03.032 | Serine/threonine-protein kinase WNK3 | 1 |
| 29636220 | 10.1016/j.bmcl.2018.03.032 | Tyrosine-protein kinase Yes | 1 |
| 29636220 | 10.1016/j.bmcl.2018.03.032 | Tyrosine-protein kinase ZAP-70 | 1 |
| 29636220 | 10.1016/j.bmcl.2018.03.032 | Mitogen-activated protein kinase kinase kinase 20 | 1 |
| 29636220 | 10.1016/j.bmcl.2018.03.032 | Death-associated protein kinase 3 | 1 |
| 29636220 | 10.1016/j.bmcl.2018.03.032 | Cyclin-dependent kinase 1/cyclin B1 | 1 |
Data from ChEMBL 36 via Core Engine