Compound Detail
CHEMBL400430
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Basic Information
| ChEMBL ID | CHEMBL400430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBEZXYHTYKUDTE-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
2.06
ALogP
6
HBA
3
HBD
115.8
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.46 | 6.885 | 3.5 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.88 | 5.88 | 1312.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 5.61 | 5.61 | 2476.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 5.15 | 5.15 | 7047.0 | 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 | = | 3.5 | nM | 8.46 | Inhibition of human TACE expressed in CHO cells by FRET assay | 17606376 |
| 72 kDa type IV collagenase | IC50 | = | 1312.0 | nM | 5.88 | Inhibition of human recombinant MMP2 | 17606376 |
| Collagenase 3 | IC50 | = | 2476.0 | nM | 5.61 | Inhibition of human recombinant MMP13 | 17606376 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of human TACE in human whole blood | 17606376 |
| Matrix metalloproteinase-14 | IC50 | = | 7047.0 | nM | 5.15 | Inhibition of human recombinant MMP14 | 17606376 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17606376 | 10.1016/j.bmc.2007.06.031 | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
| 17606376 | 10.1016/j.bmc.2007.06.031 | 72 kDa type IV collagenase | 1 |
| 17606376 | 10.1016/j.bmc.2007.06.031 | Collagenase 3 | 1 |
| 17606376 | 10.1016/j.bmc.2007.06.031 | Matrix metalloproteinase-14 | 1 |
Data from ChEMBL 36 via Core Engine