Compound Detail
CHEMBL418737
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Basic Information
| ChEMBL ID | CHEMBL418737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTUSTBHDXAVNPJ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
529.4
MW (Da)
4.13
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 6.49 | 6.49 | 321.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.07 | 6.07 | 857.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.42 | 5.42 | 3815.0 | 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 | = | 66.0 | nM | 7.18 | Inhibition of Tumor necrosis factor alpha converting enzyme | 11934588 |
| Collagenase 3 | IC50 | = | 321.0 | nM | 6.49 | Inhibition of Matrix metalloprotease-13 activity | 11934588 |
| Matrix metalloproteinase-9 | IC50 | = | 857.0 | nM | 6.07 | Inhibition of Matrix metalloprotease-9 activity | 11934588 |
| Interstitial collagenase | IC50 | = | 3815.0 | nM | 5.42 | Inhibition of Matrix metalloprotease-1 | 11934588 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11934588 | 10.1016/s0960-894x(02)00136-1 | Interstitial collagenase | 1 |
| 11934588 | 10.1016/s0960-894x(02)00136-1 | Matrix metalloproteinase-9 | 1 |
| 11934588 | 10.1016/s0960-894x(02)00136-1 | Collagenase 3 | 1 |
| 11934588 | 10.1016/s0960-894x(02)00136-1 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 11934588 | 10.1016/s0960-894x(02)00136-1 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine