Compound Detail
CHEMBL228320
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Cc1cc(COc2ccc(C(=O)Nc3ccccc3C(=O)c3c[nH]c(=O)[nH]3)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL228320 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVVGLHPJPUUJHI-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
4.62
ALogP
5
HBA
3
HBD
116.9
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.05
Ki 2 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Collagenase 3 CHEMBL280 | Ki | 5.37 | 5.37 | 4314.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of pTACE | 17368021 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of pig TACE | 18790648 |
| Collagenase 3 | Ki | = | 4314.0 | nM | 5.37 | Binding affinity to MMP13 | 17368021 |
| Collagenase 3 | Ki | = | 4314.0 | nM | 5.37 | Inhibition of MMP13 | 18790648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17368021 | 10.1016/j.bmcl.2007.02.076 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 17368021 | 10.1016/j.bmcl.2007.02.076 | 72 kDa type IV collagenase | 1 |
| 17368021 | 10.1016/j.bmcl.2007.02.076 | Stromelysin-1 | 1 |
| 17368021 | 10.1016/j.bmcl.2007.02.076 | Matrilysin | 1 |
| 17368021 | 10.1016/j.bmcl.2007.02.076 | Collagenase 3 | 1 |
| 17368021 | 10.1016/j.bmcl.2007.02.076 | Macrophage metalloelastase | 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 | Macrophage metalloelastase | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Collagenase 3 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Stromelysin-1 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | 72 kDa type IV collagenase | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrilysin | 1 |
Data from ChEMBL 36 via Core Engine