Compound Detail
CHEMBL195188
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
c1ccc(C[C@@H](CNc2cc(-c3ccncc3)c(-c3cccc4ccccc34)nn2)N2CCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL195188 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGDAIIQIFFCPEQ-MHZLTWQESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
6.48
ALogP
5
HBA
1
HBD
53.9
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.04
IC50 1 meas. best 8.26
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | IC50 | = | 5.5 | nM | 8.26 | Inhibitory concentration against TNF-alpha production in THP-1 cells | 15837335 |
| Unchecked | Ki | = | 9.2 | nM | 8.04 | Inhibitory activity against mitogen-activated protein kinase p38 | 15837335 |
| Unchecked | Ki | = | 81.5 | nM | 7.09 | 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