Compound Detail
CHEMBL229072
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
Basic Information
| ChEMBL ID | CHEMBL229072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKRKDUGQVRSGJX-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
4.26
ALogP
5
HBA
3
HBD
109.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.85
Ki 1 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Macrophage metalloelastase CHEMBL4393 | Ki | 6.11 | 6.11 | 782.0 | 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 | = | 14.0 | nM | 7.85 | Inhibition of pTACE | 17368021 |
| Macrophage metalloelastase | Ki | = | 782.0 | nM | 6.11 | Binding affinity to MMP12 | 17368021 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17368021 | 10.1016/j.bmcl.2007.02.076 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 17368021 | 10.1016/j.bmcl.2007.02.076 | 72 kDa type IV collagenase | 1 |
| 17368021 | 10.1016/j.bmcl.2007.02.076 | Stromelysin-1 | 1 |
| 17368021 | 10.1016/j.bmcl.2007.02.076 | Matrilysin | 1 |
| 17368021 | 10.1016/j.bmcl.2007.02.076 | Collagenase 3 | 1 |
| 17368021 | 10.1016/j.bmcl.2007.02.076 | Macrophage metalloelastase | 1 |
Data from ChEMBL 36 via Core Engine