Compound Detail
CHEMBL3918552
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Basic Information
| ChEMBL ID | CHEMBL3918552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIPRHBIWZRMDCA-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
527.7
MW (Da)
5.44
ALogP
10
HBA
1
HBD
81.0
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 8 CHEMBL4899 | IC50 | 7.66 | 6.9167 | 22.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 40.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.05 | 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 8 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of human COT (66 to 395 residues) expressed in Sf21 cells using 5-Flu... | 27502541 |
| Mitogen-activated protein kinase kinase kinase 8 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of COT in LPS-stimulated human PBMC assessed as reduction in ERK1/2 p... | 27502541 |
| Mitogen-activated protein kinase kinase kinase 8 | IC50 | = | 290.0 | nM | 6.54 | Inhibition of COT in LPS-stimulated human PBMC assessed as reduction in TNFalpha... | 27502541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27502541 | 10.1021/acs.jmedchem.6b00598 | ADMET | 9 |
| 27502541 | 10.1021/acs.jmedchem.6b00598 | Mitogen-activated protein kinase kinase kinase 8 | 4 |
| 27502541 | 10.1021/acs.jmedchem.6b00598 | No relevant target | 3 |
| 27502541 | 10.1021/acs.jmedchem.6b00598 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine