Compound Detail
CHEMBL1236810
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Basic Information
| ChEMBL ID | CHEMBL1236810 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIWWSRSPBBUSCN-MRVPVSSYSA-N |
4
Targets
5
Activities
3
Assay Types
8
PK Parameters
8
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
2.27
ALogP
7
HBA
2
HBD
109.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.41
Kd 2 meas. best 9.0
EC50 1 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | Kd | 9.0 | 9.0 | 1.0 | 1 |
| Mitogen-activated protein kinase 11 CHEMBL3961 | Kd | 7.6 | 7.6 | 25.0 | 1 |
| Blood CHEMBL613416 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.96 | 6.96 | 109.0 | 1 |
| Rattus norvegicus CHEMBL376 | EC50 | 6.12 | 6.12 | 760.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1220.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 6.2 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 0.74 | mL.min-1.g-1 | Homo sapiens |
| CL | 43.6 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1163.34 | nM | Rattus norvegicus |
| F | 105.0 | % | Rattus norvegicus |
| Fu | 0.187 | - | Homo sapiens |
| T1/2 | 3.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | Kd | = | 1.0 | nM | 9.0 | Inhibition of p38alpha | 21515047 |
| Mitogen-activated protein kinase 11 | Kd | = | 25.0 | nM | 7.6 | Inhibition of p38beta | 21515047 |
| Blood | IC50 | = | 39.0 | nM | 7.41 | Antiinflammatory activity against LPS-induced IL-1 production in human whole blo... | 21515047 |
| Mitogen-activated protein kinase 14 | IC50 | = | 109.0 | nM | 6.96 | Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into myelin basi... | 21515047 |
| Rattus norvegicus | EC50 | = | 760.0 | nM | 6.12 | Ex vivo inhibition of LPS-induced TNF-alpha production in po dosed Hanover Wista... | 21515047 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21515047 | 10.1016/j.bmcl.2011.03.098 | Rattus norvegicus | 8 |
| 21515047 | 10.1016/j.bmcl.2011.03.098 | Liver microsomes | 2 |
| 21515047 | 10.1016/j.bmcl.2011.03.098 | Caco-2 | 2 |
| 21515047 | 10.1016/j.bmcl.2011.03.098 | Mitogen-activated protein kinase 14 | 2 |
| 21515047 | 10.1016/j.bmcl.2011.03.098 | Plasma | 1 |
| 21515047 | 10.1016/j.bmcl.2011.03.098 | No relevant target | 1 |
| 21515047 | 10.1016/j.bmcl.2011.03.098 | Mitogen-activated protein kinase 11 | 1 |
| 21515047 | 10.1016/j.bmcl.2011.03.098 | Blood | 1 |
Data from ChEMBL 36 via Core Engine