Compound Detail
CHEMBL496619
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
Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL496619 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXZHJWRHSTZNHB-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
2.20
ALogP
8
HBA
2
HBD
143.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 6.46 | 6.46 | 345.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 6.41 | 6.41 | 393.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.76 | 5.76 | 1743.0 | 1 |
| Blood CHEMBL613416 | IC50 | 5.55 | 5.55 | 2800.0 | 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 | = | 1.2 | nM | 8.92 | Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay | 19464885 |
| RAW264.7 | IC50 | = | 345.0 | nM | 6.46 | Inhibition of LPS-induced TNFalpha production in mouse RAW264.7 cells preincubat... | 19464885 |
| Collagenase 3 | IC50 | = | 393.0 | nM | 6.41 | inhibition of human recombinant MMP13 catalytic domain | 19464885 |
| 72 kDa type IV collagenase | IC50 | = | 1743.0 | nM | 5.76 | inhibition of human recombinant MMP2 catalytic domain | 19464885 |
| Blood | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of LPS-induced TNFalpha production in human whole blood preincubated ... | 19464885 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19464885 | 10.1016/j.bmcl.2009.05.020 | Unchecked | 2 |
| 19464885 | 10.1016/j.bmcl.2009.05.020 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 19464885 | 10.1016/j.bmcl.2009.05.020 | 72 kDa type IV collagenase | 1 |
| 19464885 | 10.1016/j.bmcl.2009.05.020 | Collagenase 3 | 1 |
| 19464885 | 10.1016/j.bmcl.2009.05.020 | RAW264.7 | 1 |
| 19464885 | 10.1016/j.bmcl.2009.05.020 | Blood | 1 |
Data from ChEMBL 36 via Core Engine