Compound Detail
CHEMBL4559825
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COc1ccc(-c2nn(-c3cccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)cc2-c2ccncc2)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL4559825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFDWYCZIKCNVGE-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
632.0
MW (Da)
8.94
ALogP
5
HBA
2
HBD
81.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.71
IC50 1 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.51 | 6.51 | 307.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | EC50 | 5.71 | 5.71 | 1940.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 307.0 | nM | 6.51 | Inhibition of human p38alpha using MBP as substrate by [gamma-33P]-ATP assay | 31520926 |
| Mitogen-activated protein kinase 14 | EC50 | = | 1940.0 | nM | 5.71 | Inhibition of recombinant Nanoluc-tagged p38alpha (unknown origin) expressed in ... | 31520926 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31520926 | 10.1016/j.ejmech.2019.111684 | Mitogen-activated protein kinase 14 | 3 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Serine/threonine-protein kinase B-raf | 2 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Hepatocyte growth factor receptor | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Serine/threonine-protein kinase mTOR | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Macrophage colony-stimulating factor 1 receptor | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Fibroblast growth factor receptor 1 | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Mitogen-activated protein kinase 1 | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Receptor tyrosine-protein kinase erbB-4 | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Epidermal growth factor receptor | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | DNA-dependent protein kinase catalytic subunit | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | RAF proto-oncogene serine/threonine-protein kinase | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Mast/stem cell growth factor receptor Kit | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Aurora kinase A | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Serine/threonine-protein kinase A-Raf | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | ALK tyrosine kinase receptor | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | RAC-alpha serine/threonine-protein kinase | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Tyrosine-protein kinase ABL1 | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | PI3-kinase p110-alpha/p85-alpha | 1 |
Data from ChEMBL 36 via Core Engine