Compound Detail
CHEMBL4640746
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O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(/C=N/NC(=O)c4ccccc4)c3)cc1CC2
Basic Information
| ChEMBL ID | CHEMBL4640746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIBGFKZVXOPEFF-JRZNSJKLSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
619.7
MW (Da)
4.72
ALogP
7
HBA
3
HBD
112.1
PSA (Ų)
0.18
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.2 | 7.7467 | 6.3 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 6.3 | nM | 8.2 | Inhibition of NanoBRET kinase tracer K4 binding to full-length human C-terminal ... | 32462866 |
| Mitogen-activated protein kinase 14 | IC50 | = | 19.7 | nM | 7.71 | Inhibition of recombinant human full-length N-terminal GST-tagged p38alpha MAPK ... | 32462866 |
| Mitogen-activated protein kinase 14 | IC50 | = | 47.0 | nM | 7.33 | Inhibition of p38alpha MAPK in human whole blood assessed as reduction in LPS-in... | 32462866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32462866 | 10.1021/acs.jmedchem.0c00508 | Mitogen-activated protein kinase 14 | 4 |
| 32462866 | 10.1021/acs.jmedchem.0c00508 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine