Compound Detail
CHEMBL228268
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Basic Information
| ChEMBL ID | CHEMBL228268 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQLPTZZPKXZFQR-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
2.01
ALogP
6
HBA
3
HBD
129.8
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.25
IC50 1 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 6.36 | 6.36 | 439.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 6.25 | 6.25 | 567.0 | 1 |
| Matrilysin CHEMBL4073 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 5.61 | 5.61 | 2472.0 | 1 |
| Macrophage metalloelastase CHEMBL4393 | Ki | 5.38 | 5.38 | 4120.0 | 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 | = | 439.0 | nM | 6.36 | Inhibition of pTACE | 17368021 |
| Stromelysin-1 | Ki | = | 567.0 | nM | 6.25 | Binding affinity to MMP3 | 17368021 |
| Matrilysin | Ki | = | 1000.0 | nM | 6.0 | Binding affinity to MMP7 | 17368021 |
| 72 kDa type IV collagenase | Ki | = | 2472.0 | nM | 5.61 | Binding affinity to MMP2 | 17368021 |
| Macrophage metalloelastase | Ki | = | 4120.0 | nM | 5.38 | Binding affinity to MMP12 | 17368021 |
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 |
Data from ChEMBL 36 via Core Engine