Compound Detail
CHEMBL2436983
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Basic Information
| ChEMBL ID | CHEMBL2436983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPTRQLXNBJOFSI-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
3.75
ALogP
4
HBA
3
HBD
96.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 11 CHEMBL2708 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 11 CHEMBL2434817 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.88 | 4.88 | 13200.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.66 | 4.66 | 21800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3150.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 693.0 | ug/hr.kg | Mus musculus |
| CL | 53.33 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 29991.42 | nM | Mus musculus |
| Cmax | 834.0 | ug/kg | Mus musculus |
| T1/2 | 1.95 | 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 | = | 78.0 | nM | 7.11 | Inhibition of MLK3 (unknown origin) after 20 mins by scintillation counting anal... | 24044867 |
| Mitogen-activated protein kinase kinase kinase 11 | IC50 | = | 510.0 | nM | 6.29 | Inhibition of MLK3 in mouse BV2 cells assessed as inhibition of LPS-induced TNFa... | 24044867 |
| Cytochrome P450 2D6 | IC50 | = | 13200.0 | nM | 4.88 | Inhibition of CYP2D6 in human liver microsomes assessed as inhibition of diclofe... | 24044867 |
| Cytochrome P450 3A4 | IC50 | = | 21800.0 | nM | 4.66 | Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of dextrom... | 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 | Leucine-rich repeat serine/threonine-protein kinase 2 | 1 |
| 24044867 | 10.1021/jm401094t | Cytochrome P450 2C9 | 1 |
| 24044867 | 10.1021/jm401094t | Plasma | 1 |
| 24044867 | 10.1021/jm401094t | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 24044867 | 10.1021/jm401094t | Cytochrome P450 3A4 | 1 |
| 24044867 | 10.1021/jm401094t | Cytochrome P450 2D6 | 1 |
| 24044867 | 10.1021/jm401094t | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine