Compound Detail
CHEMBL198876
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Basic Information
| ChEMBL ID | CHEMBL198876 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWHMQQHHLRCLLD-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
377.4
MW (Da)
3.46
ALogP
8
HBA
3
HBD
128.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.06
Ki 1 meas. best 9.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase p38 CHEMBL2094115 | Ki | 9.39 | 9.39 | 0.4 | 1 |
| PBMC CHEMBL613107 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 28.33 | mL.min-1.kg-1 | Mus musculus |
| F | 100.0 | % | Eutheria |
| T1/2 | 1.7 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase p38 | Ki | = | 0.41 | nM | 9.39 | Binding affinity for human p38 MAP kinase expressed in Escherichia coli using [g... | 16190753 |
| PBMC | IC50 | = | 8700.0 | nM | 5.06 | Concentration required to inhibit LPS-induced TNFalpha production in human perip... | 16190753 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16190753 | 10.1021/jm0503594 | ADMET | 5 |
| 16190753 | 10.1021/jm0503594 | MAP kinase p38 | 1 |
| 16190753 | 10.1021/jm0503594 | PBMC | 1 |
| 16190753 | 10.1021/jm0503594 | PHA-Ly | 1 |
| 16190753 | 10.1021/jm0503594 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine