Compound Detail
CHEMBL197096
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c1ccc(C[C@H]2CN(c3cc(-c4ccncc4)c(-c4cccc5ccccc45)nn3)CCN2)cc1
Basic Information
| ChEMBL ID | CHEMBL197096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIVCTUUZZNBGSI-VWLOTQADSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
5.38
ALogP
5
HBA
1
HBD
53.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.17
Ki 2 meas. best 8.14
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 7.3 | nM | 8.14 | Inhibitory activity against mitogen-activated protein kinase p38 | 15837335 |
| THP-1 | IC50 | = | 67.6 | nM | 7.17 | Inhibitory concentration against TNF-alpha production in THP-1 cells | 15837335 |
| Unchecked | Ki | = | 160.0 | nM | 6.8 | Inhibitory activity against c-Jun N-terminal kinase 3 (JNK3) | 15837335 |
| Cell line | IC50 | = | 240.0 | nM | 6.62 | Inhibitory concentration against LPS-induced release of TNF-alpha in human whole... | 15837335 |
| Cell line | IC50 | = | 415.0 | nM | 6.38 | Inhibitory concentration against LPS-induced release of IL-1 beta in human whole... | 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 | Cell line | 2 |
| 15837335 | 10.1016/j.bmcl.2005.02.010 | THP-1 | 1 |
| 15837335 | 10.1016/j.bmcl.2005.02.010 | Mus musculus | 1 |
| 15837335 | 10.1016/j.bmcl.2005.02.010 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine