Compound Detail
CHEMBL2436980
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Basic Information
| ChEMBL ID | CHEMBL2436980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQHKXSZPEUNUDH-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names
Molecular Properties
399.4
MW (Da)
5.40
ALogP
4
HBA
2
HBD
72.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 11 CHEMBL2708 | IC50 | 8.52 | 7.39 | 3.0 | 2 |
| Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 11 CHEMBL2434817 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1560.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1535.0 | ug/hr.kg | Mus musculus |
| CL | 107.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 3736.0 | ug/kg | Mus musculus |
| Cmax | 6869.45 | nM | Mus musculus |
| T1/2 | 0.69 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 11 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of MLK3 (unknown origin) after 20 mins by scintillation counting anal... | 24044867 |
| Leucine-rich repeat serine/threonine-protein kinase 2 | IC50 | = | 35.0 | nM | 7.46 | Inhibition of human wild type LRRK2 by qPCR analysis | 24044867 |
| Mitogen-activated protein kinase kinase kinase 11 | IC50 | = | 550.0 | nM | 6.26 | Radiometric Filter Plate MLK3 Assay: 200 ng (130 nM) MLK3 (Dundee, DU8313) was i... | - |
| Mitogen-activated protein kinase kinase kinase 11 | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of MLK3 in mouse BV2 cells assessed as inhibition of LPS-induced TNFa... | 24044867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24044867 | 10.1021/jm401094t | Mus musculus | 5 |
| 24044867 | 10.1021/jm401094t | Brain | 2 |
| 24044867 | 10.1021/jm401094t | Mitogen-activated protein kinase kinase kinase 11 | 2 |
| 24044867 | 10.1021/jm401094t | Cytochrome P450 2C9 | 1 |
| 24044867 | 10.1021/jm401094t | Cytochrome P450 3A4 | 1 |
| 24044867 | 10.1021/jm401094t | Cytochrome P450 2D6 | 1 |
| 24044867 | 10.1021/jm401094t | Plasma | 1 |
| 24044867 | 10.1021/jm401094t | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 24044867 | 10.1021/jm401094t | Leucine-rich repeat serine/threonine-protein kinase 2 | 1 |
| 24044867 | 10.1021/jm401094t | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine