Compound Detail
CHEMBL402747
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Basic Information
| ChEMBL ID | CHEMBL402747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CARKQNSZFCLNKM-UHFFFAOYSA-N |
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
284.4
MW (Da)
2.18
ALogP
4
HBA
1
HBD
43.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 10 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | Ki | 8.0 | 8.0 | 10.0 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 5.89 | 5.89 | 1300.0 | 2 |
| Collagenase 3 CHEMBL280 | Ki | 5.77 | 5.77 | 1700.0 | 2 |
| Neutrophil collagenase CHEMBL4588 | Ki | 5.57 | 5.57 | 2700.0 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 5.2 | 5.2 | 6300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | Ki | = | 10.0 | nM | 8.0 | Inhibition of TACE | 18054488 |
| Disintegrin and metalloproteinase domain-containing protein 17 | Ki | = | 10.0 | nM | 8.0 | Inhibition of TACE | 18790648 |
| 72 kDa type IV collagenase | Ki | = | 1300.0 | nM | 5.89 | Inhibition of MMP2 | 18054488 |
| 72 kDa type IV collagenase | Ki | = | 1300.0 | nM | 5.89 | Inhibition of MMP2 | 18790648 |
| Collagenase 3 | Ki | = | 1700.0 | nM | 5.77 | Inhibition of MMP13 | 18054488 |
| Collagenase 3 | Ki | = | 1700.0 | nM | 5.77 | Inhibition of MMP13 | 18790648 |
| Neutrophil collagenase | Ki | = | 2700.0 | nM | 5.57 | Inhibition of MMP8 | 18054488 |
| Neutrophil collagenase | Ki | = | 2700.0 | nM | 5.57 | Inhibition of MMP8 | 18790648 |
| Matrix metalloproteinase-9 | Ki | = | 6300.0 | nM | 5.2 | Inhibition of MMP9 | 18054488 |
| Matrix metalloproteinase-9 | Ki | = | 6300.0 | nM | 5.2 | Inhibition of MMP9 | 18790648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18054488 | 10.1016/j.bmcl.2007.11.014 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 18054488 | 10.1016/j.bmcl.2007.11.014 | 72 kDa type IV collagenase | 1 |
| 18054488 | 10.1016/j.bmcl.2007.11.014 | Matrilysin | 1 |
| 18054488 | 10.1016/j.bmcl.2007.11.014 | Neutrophil collagenase | 1 |
| 18054488 | 10.1016/j.bmcl.2007.11.014 | Matrix metalloproteinase-9 | 1 |
| 18054488 | 10.1016/j.bmcl.2007.11.014 | Collagenase 3 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-9 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrilysin | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Collagenase 3 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Neutrophil collagenase | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine