Compound Detail
CHEMBL385821
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Basic Information
| ChEMBL ID | CHEMBL385821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTEPICDCVMJOSJ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
366.4
MW (Da)
0.74
ALogP
6
HBA
3
HBD
104.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 9.0 | 8.925 | 1.0 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.8 | 5.8 | 1590.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 5.72 | 5.72 | 1900.0 | 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 | = | 1.0 | nM | 9.0 | Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay | 19464885 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of TACE by FRET assay | 16723229 |
| 72 kDa type IV collagenase | IC50 | = | 1590.0 | nM | 5.8 | inhibition of human recombinant MMP2 catalytic domain | 19464885 |
| Collagenase 3 | IC50 | = | 1900.0 | nM | 5.72 | inhibition of human recombinant MMP13 catalytic domain | 19464885 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16723229 | 10.1016/j.bmcl.2006.05.026 | Unchecked | 2 |
| 19464885 | 10.1016/j.bmcl.2009.05.020 | Unchecked | 2 |
| 16723229 | 10.1016/j.bmcl.2006.05.026 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 16723229 | 10.1016/j.bmcl.2006.05.026 | THP-1 | 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 | 72 kDa type IV collagenase | 1 |
| 19464885 | 10.1016/j.bmcl.2009.05.020 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine