Compound Detail
CHEMBL307435
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C[C@@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)n1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL307435 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QICPQLFMWYQJGX-GOSISDBHSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
6.20
ALogP
6
HBA
2
HBD
67.7
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.96 | 9.96 | 0.1 | 1 |
| MAP kinase p38 CHEMBL2094115 | IC50 | 8.82 | 8.06 | 1.5 | 2 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 6.52 | 6.345 | 300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.11 | nM | 9.96 | Inhibition of p38 MAPK | 18578517 |
| MAP kinase p38 | IC50 | = | 1.5 | nM | 8.82 | Inhibitory activity against Mitogen-activated protein kinase p38 (MAP kinase) | 10377223 |
| MAP kinase p38 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of LPS-induced release of Tumor necrosis factor-alpha (TNF-alpha) fro... | 10377223 |
| Mitogen-activated protein kinase 9 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of c-Jun N-terminal kinase 2-alpha 1 | 10377223 |
| Mitogen-activated protein kinase 9 | IC50 | = | 675.0 | nM | 6.17 | Inhibition of JNK2alpha1 | 18578517 |
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 |
| 18578517 | 10.1021/jm701529q | RAF proto-oncogene serine/threonine-protein kinase | 1 |
| 18578517 | 10.1021/jm701529q | Unchecked | 1 |
| 18578517 | 10.1021/jm701529q | Mitogen-activated protein kinase 9 | 1 |
Data from ChEMBL 36 via Core Engine