Compound Detail
CHEMBL561963
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Basic Information
| ChEMBL ID | CHEMBL561963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMEYNLZNXJZVAP-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
4.34
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.29
Ki 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Collagenase 3 CHEMBL280 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Matrix metalloproteinase-16 CHEMBL2200 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 1.0 | nM | 9.0 | Inhibition of MMP2 | 19606871 |
| Collagenase 3 | Ki | = | 1.5 | nM | 8.82 | Inhibition of MMP13 | 19606871 |
| Matrix metalloproteinase-16 | IC50 | = | 51.0 | nM | 7.29 | Inhibition of human recombinant MMP16 | 19606871 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of TACE | 19606871 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19606871 | 10.1021/jm900261f | Matrix metalloproteinase-16 | 1 |
| 19606871 | 10.1021/jm900261f | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 19606871 | 10.1021/jm900261f | Collagenase 3 | 1 |
| 19606871 | 10.1021/jm900261f | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine