Compound Detail
CHEMBL96225
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O=C(c1cc(-c2ccc(F)cc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2)N1CCNCC1
Basic Information
| ChEMBL ID | CHEMBL96225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUFBQMLHYDMCTI-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
533.8
MW (Da)
5.86
ALogP
3
HBA
2
HBD
64.7
PSA (Ų)
0.44
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.96 | 8.96 | 1.1 | 3 |
| Homo sapiens CHEMBL372 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| Blood CHEMBL613416 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 1.1 | nM | 8.96 | Inhibitory activity against mitogen-activated protein kinase p38 alpha | 12482439 |
| Mitogen-activated protein kinase 14 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of p38alpha | 18271520 |
| Mitogen-activated protein kinase 14 | IC50 | = | 1.099 | nM | 8.96 | Inhibition of p38alpha MAPK (unknown origin) | - |
| Homo sapiens | IC50 | = | 3.8 | nM | 8.42 | Inhibition of LPS-stimulated TNF-alpha production in monocyte cells | 12482439 |
| Blood | IC50 | = | 3.8 | nM | 8.42 | Suppression of TNFalpha production in LPS-stimulated whole blood | 18271520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12482439 | 10.1016/s0960-894x(02)00752-7 | Mitogen-activated protein kinase 14 | 1 |
| 12482439 | 10.1016/s0960-894x(02)00752-7 | Homo sapiens | 1 |
| 18271520 | 10.1021/jm070654j | Mitogen-activated protein kinase 14 | 1 |
| 18271520 | 10.1021/jm070654j | Blood | 1 |
| - | 10.1007/s00044-012-0179-7 | Mitogen-activated protein kinase 14 | 1 |
Data from ChEMBL 36 via Core Engine