Compound Detail
CHEMBL307980
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COc1ccc(CNc2nccc(-c3[nH]c(C4CCNCC4)nc3-c3cccc(C(F)(F)F)c3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL307980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAEFMUUEJBUVJL-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
5.64
ALogP
6
HBA
3
HBD
87.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase p38 CHEMBL2094115 | IC50 | 8.12 | 7.33 | 7.6 | 2 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 6.13 | 6.13 | 735.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase p38 | IC50 | = | 7.6 | nM | 8.12 | Inhibition of Mitogen-activated protein kinase p38 | 10377223 |
| MAP kinase p38 | IC50 | = | 290.0 | nM | 6.54 | Inhibition of LPS-induced release of Tumor necrosis factor-alpha (TNF-alpha) fro... | 10377223 |
| Mitogen-activated protein kinase 9 | IC50 | = | 735.0 | nM | 6.13 | Inhibition of c-Jun N-terminal kinase 2-alpha 1 | 10377223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10377223 | 10.1021/jm9805236 | MAP kinase p38 | 2 |
| 10377223 | 10.1021/jm9805236 | RAF proto-oncogene serine/threonine-protein kinase | 1 |
| 10377223 | 10.1021/jm9805236 | Mitogen-activated protein kinase 9 | 1 |
Data from ChEMBL 36 via Core Engine