Compound Detail
CHEMBL446404
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C[C@@H](Nc1nccc(-c2[nH]c(C3CCNCC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL446404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTPMBQNCXYRTGN-QGZVFWFLSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
6.19
ALogP
5
HBA
3
HBD
78.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase p38 CHEMBL2094115 | IC50 | 9.4 | 9.205 | 0.4 | 2 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 6.53 | 6.53 | 295.0 | 1 |
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase p38 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of LPS-induced release of Tumor necrosis factor-alpha (TNF-alpha) fro... | 10377223 |
| MAP kinase p38 | IC50 | = | 0.97 | nM | 9.01 | Inhibitory activity against Mitogen-activated protein kinase p38 (MAP kinase) | 10377223 |
| Mitogen-activated protein kinase 9 | IC50 | = | 295.0 | nM | 6.53 | Inhibition of c-Jun N-terminal kinase 2-alpha 1 | 10377223 |
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 4500.0 | nM | 5.35 | Inhibitory activity against recombinant human RAF proto-oncogene serine/threonin... | 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