Compound Detail
CHEMBL197041
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CC(=O)C(=O)N1CCC(c2cc(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nn2)CC1
Basic Information
| ChEMBL ID | CHEMBL197041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RASJFSPEIUEUSI-IBGZPJMESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
574.6
MW (Da)
6.09
ALogP
7
HBA
1
HBD
101.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.22
IC50 1 meas. best 7.81
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 6.0 | nM | 8.22 | Inhibitory activity against mitogen-activated protein kinase p38 | 15837335 |
| THP-1 | IC50 | = | 15.4 | nM | 7.81 | Inhibitory concentration against TNF-alpha production in THP-1 cells | 15837335 |
| Unchecked | Ki | = | 556.0 | nM | 6.25 | Inhibitory activity against c-Jun N-terminal kinase 3 (JNK3) | 15837335 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15837335 | 10.1016/j.bmcl.2005.02.010 | Unchecked | 2 |
| 15837335 | 10.1016/j.bmcl.2005.02.010 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine