Compound Detail
CHEMBL425251
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
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)N(C)c3ccccc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL425251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXIYDIUGDDBCAM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
2.71
ALogP
6
HBA
2
HBD
116.2
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of TACE by FRET assay | 16723229 |
| RAW264.7 | IC50 | = | 450.0 | nM | 6.35 | Inhibition of LPS-stimulated TNFalpha production in RAW cells | 16723229 |
| Homo sapiens | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of LPS-stimulated TNFalpha production in human whole blood | 16723229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16723229 | 10.1016/j.bmcl.2006.05.026 | Homo sapiens | 1 |
| 16723229 | 10.1016/j.bmcl.2006.05.026 | RAW264.7 | 1 |
| 16723229 | 10.1016/j.bmcl.2006.05.026 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine