Compound Detail
CHEMBL379763
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Basic Information
| ChEMBL ID | CHEMBL379763 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXMCYIBSFFNNTF-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
1.58
ALogP
7
HBA
2
HBD
130.1
PSA (Ų)
0.29
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 5.86 | 5.86 | 1380.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.0 | 5.0 | 10000.0 | 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 | = | 2.2 | nM | 8.66 | Inhibition of TACE by FRET assay | 16723229 |
| Matrix metalloproteinase-9 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of MMP9 | 16723229 |
| 72 kDa type IV collagenase | IC50 | = | 44.0 | nM | 7.36 | Inhibition of MMP2 | 16723229 |
| Matrix metalloproteinase-14 | IC50 | = | 1380.0 | nM | 5.86 | Inhibition of MMP14 | 16723229 |
| Homo sapiens | IC50 | = | 10000.0 | nM | 5.0 | 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 | Matrix metalloproteinase-14 | 1 |
| 16723229 | 10.1016/j.bmcl.2006.05.026 | Matrix metalloproteinase-9 | 1 |
| 16723229 | 10.1016/j.bmcl.2006.05.026 | 72 kDa type IV collagenase | 1 |
| 16723229 | 10.1016/j.bmcl.2006.05.026 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine