Compound Detail
CHEMBL252128
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Basic Information
| ChEMBL ID | CHEMBL252128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZTMFGIGOADCFX-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
8
PK Parameters
17
Publications
0
Known Names
Molecular Properties
382.4
MW (Da)
2.13
ALogP
7
HBA
3
HBD
109.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.51 | 8.51 | 3.1 | 3 |
| Mitogen-activated protein kinase 11 CHEMBL3961 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 7.21 | 7.21 | 61.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 267.69 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1376.71 | ng.hr.mL-1 | Mus musculus |
| CL | 93.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 3100.0 | nM | Mus musculus |
| F | 79.0 | % | Mus musculus |
| MRT | 1.4 | hr | Mus musculus |
| T1/2 | 2.2 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 3.1 | nM | 8.51 | Inhibition of p38alpha | 18072718 |
| Mitogen-activated protein kinase 14 | IC50 | = | 3.1 | nM | 8.51 | Inhibition of bacterially expressed p38alpha pretreated for 10 mins measured aft... | 20804198 |
| Mitogen-activated protein kinase 14 | IC50 | = | 3.1 | nM | 8.51 | Inhibition of P38alpha MAPK (unknown origin) | 31445234 |
| Mitogen-activated protein kinase 11 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of p38beta | 18072718 |
| PBMC | IC50 | = | 61.0 | nM | 7.21 | Inhibition of LPS-induced TNFalpha production in human PBMCs | 18072718 |
| PBMC | IC50 | = | 61.0 | nM | 7.21 | Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... | 20804198 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18072718 | 10.1021/jm7009414 | Mus musculus | 12 |
| 18072718 | 10.1021/jm7009414 | Unchecked | 8 |
| 18072718 | 10.1021/jm7009414 | Liver microsomes | 2 |
| 20804198 | 10.1021/jm100540x | Mus musculus | 2 |
| 18072718 | 10.1021/jm7009414 | Rattus norvegicus | 2 |
| 31445234 | 10.1016/j.ejmech.2019.111624 | Mitogen-activated protein kinase 14 | 1 |
| 18072718 | 10.1021/jm7009414 | Mitogen-activated protein kinase 14 | 1 |
| 21705217 | 10.1016/j.bmcl.2011.05.091 | Rattus norvegicus | 1 |
| 21705217 | 10.1016/j.bmcl.2011.05.091 | Mus musculus | 1 |
| 20804198 | 10.1021/jm100540x | PBMC | 1 |
| 20804198 | 10.1021/jm100540x | Mitogen-activated protein kinase 14 | 1 |
| 20804198 | 10.1021/jm100540x | Rattus norvegicus | 1 |
| 20804198 | 10.1021/jm100540x | Caco-2 | 1 |
| 18072718 | 10.1021/jm7009414 | Plasma | 1 |
| 18072718 | 10.1021/jm7009414 | Caco-2 | 1 |
| 18072718 | 10.1021/jm7009414 | Mitogen-activated protein kinase 11 | 1 |
| 18072718 | 10.1021/jm7009414 | PBMC | 1 |
Data from ChEMBL 36 via Core Engine