Compound Detail
CHEMBL305749
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C[C@H](Nc1nccc(-c2nc(C3CCNCC3)n(C)c2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL305749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCKXBLGVAVDUJM-SFHVURJKSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
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 3 meas. best 5.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase p38 CHEMBL2094115 | IC50 | 5.91 | 5.15 | 1220.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase p38 | IC50 | = | 1220.0 | nM | 5.91 | Inhibitory activity against Mitogen-activated protein kinase p38 (MAP kinase) | 10377223 |
| MAP kinase p38 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of Mitogen-activated protein kinase p38 | 11844702 |
| MAP kinase p38 | IC50 | = | 24000.0 | nM | 4.62 | Inhibition of LPS-induced release of Tumor necrosis factor-alpha (TNF-alpha) fro... | 10377223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10377223 | 10.1021/jm9805236 | MAP kinase p38 | 2 |
| 11844702 | 10.1016/s0960-894x(01)00834-4 | MAP kinase p38 | 1 |
| 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