Compound Detail
CHEMBL111644
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Basic Information
| ChEMBL ID | CHEMBL111644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIVXVZXCGYSMHO-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
7.18
ALogP
4
HBA
2
HBD
53.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase p38 CHEMBL2094115 | IC50 | 6.7 | 6.0167 | 200.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase p38 | IC50 | = | 200.0 | nM | 6.7 | Inhibitory activity against induction of IL-1-beta release in PBMCs | 12852754 |
| MAP kinase p38 | IC50 | = | 1420.0 | nM | 5.85 | Inhibitory activity against mitogen-activated protein kinase p38 at 10 e-4 to 10... | 12852754 |
| MAP kinase p38 | IC50 | = | 3200.0 | nM | 5.5 | Inhibitory activity against TNF-alpha release in PBM cells | 12852754 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12852754 | 10.1021/jm030766k | MAP kinase p38 | 3 |
Data from ChEMBL 36 via Core Engine