Compound Detail
CHEMBL162295
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C[C@H](Nc1nccc(-c2cc(N3CCOCC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL162295 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEGPYUXSDDPKOY-SFHVURJKSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
5.63
ALogP
7
HBA
1
HBD
76.1
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase p38 CHEMBL2094115 | IC50 | 8.59 | 7.0167 | 2.6 | 3 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 6.09 | 5.97 | 820.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase p38 | IC50 | = | 2.6 | nM | 8.59 | Inhibition of Mitogen-activated protein kinase p38 | 11844702 |
| MAP kinase p38 | IC50 | = | 292.0 | nM | 6.54 | Inhibition of p38-related TNF-alpha release from human monocytes | 11844702 |
| Mitogen-activated protein kinase 9 | IC50 | = | 820.0 | nM | 6.09 | Inhibition of JNK2-alpha-1 kinase | 11844702 |
| MAP kinase p38 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of p38-related TNF-alpha release in human whole blood | 11844702 |
| Mitogen-activated protein kinase 9 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of JNK2-alpha-2 kinase | 11844702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11844702 | 10.1016/s0960-894x(01)00834-4 | MAP kinase p38 | 3 |
| 11844702 | 10.1016/s0960-894x(01)00834-4 | Mitogen-activated protein kinase 9 | 2 |
| 11844702 | 10.1016/s0960-894x(01)00834-4 | RAF proto-oncogene serine/threonine-protein kinase | 1 |
| 11844702 | 10.1016/s0960-894x(01)00834-4 | Tyrosine-protein kinase Lck | 1 |
Data from ChEMBL 36 via Core Engine