Compound Detail
CHEMBL212968
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Basic Information
| ChEMBL ID | CHEMBL212968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNZJNPIWZYMGAO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names
Molecular Properties
372.4
MW (Da)
4.77
ALogP
5
HBA
0
HBD
56.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Monocyte CHEMBL614076 | IC50 | 8.08 | 8.08 | 8.3 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.4 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 3.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 66.0 | % | Macaca mulatta |
| F | 54.0 | % | Rattus norvegicus |
| T1/2 | 5.2 | hr | Macaca mulatta |
| T1/2 | 2.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 1.8 | nM | 8.74 | Inhibition of p38alpha | 16759861 |
| Monocyte | IC50 | = | 8.3 | nM | 8.08 | Inhibition of LPS-induced TNFalpha production in human monocytes | 16759861 |
| Homo sapiens | IC50 | = | 63.0 | nM | 7.2 | Inhibition of LPS-induced TNFalpha production in human whole blood | 16759861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16759861 | 10.1016/j.bmcl.2006.05.056 | Rattus norvegicus | 5 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | Rhesus monkey | 4 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | Unchecked | 3 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | Glycogen synthase kinase-3 beta | 1 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | MAP kinase-activated protein kinase 2 | 1 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | Ribosomal protein S6 kinase alpha-5 | 1 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | Mitogen-activated protein kinase 14 | 1 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | Protein kinase C alpha type | 1 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | 3-phosphoinositide-dependent protein kinase 1 | 1 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | RAC-alpha serine/threonine-protein kinase | 1 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | Serine/threonine-protein kinase Sgk1 | 1 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | Ribosomal protein S6 kinase (P70S6K) | 1 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | No relevant target | 1 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | Rho-associated protein kinase 2 | 1 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | AMP-activated protein kinase, AMPK | 1 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | Serine/threonine-protein kinase Chk1 | 1 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | Tyrosine-protein kinase Lck | 1 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | Tyrosine-protein kinase CSK | 1 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | Cyclin-dependent kinase 2 | 1 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 1 |
Data from ChEMBL 36 via Core Engine