Compound Detail
CHEMBL499854
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
CCN(CC)C(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL499854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKURRRNPHZGWQU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
554.7
MW (Da)
3.70
ALogP
7
HBA
2
HBD
129.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.02 | 7.02 | 96.0 | 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 | = | 3.0 | nM | 8.52 | Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay | 19464885 |
| Collagenase 3 | IC50 | = | 57.0 | nM | 7.24 | inhibition of human recombinant MMP13 catalytic domain | 19464885 |
| 72 kDa type IV collagenase | IC50 | = | 96.0 | nM | 7.02 | inhibition of human recombinant MMP2 catalytic domain | 19464885 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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