Compound Detail
CHEMBL236572
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Basic Information
| ChEMBL ID | CHEMBL236572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOBSNYRLSVUYKY-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
2.39
ALogP
7
HBA
2
HBD
122.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.7 | 7.4167 | 2.0 | 3 |
| Collagenase 3 CHEMBL280 | IC50 | 6.87 | 6.87 | 135.0 | 2 |
| RAW264.7 CHEMBL612557 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| Blood CHEMBL613416 | IC50 | 4.85 | 4.85 | 14000.0 | 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 | = | 2.0 | nM | 8.7 | Inhibition of human TACE expressed in CHO cells by FRET assay | 17606376 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay | 19464885 |
| Collagenase 3 | IC50 | = | 135.0 | nM | 6.87 | Inhibition of human recombinant MMP13 | 17606376 |
| Collagenase 3 | IC50 | = | 135.0 | nM | 6.87 | inhibition of human recombinant MMP13 catalytic domain | 19464885 |
| RAW264.7 | IC50 | = | 620.0 | nM | 6.21 | Inhibition of LPS-induced TNFalpha production in mouse RAW264.7 cells preincubat... | 19464885 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of human TACE in human whole blood | 17606376 |
| Blood | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of LPS-induced TNFalpha production in human whole blood preincubated ... | 19464885 |
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 |
| 19464885 | 10.1016/j.bmcl.2009.05.020 | Disintegrin and metalloproteinase domain-containing protein 17 | 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