Compound Detail
CHEMBL173744
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Basic Information
| ChEMBL ID | CHEMBL173744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUDSOJRUANECGX-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
404.4
MW (Da)
2.87
ALogP
5
HBA
2
HBD
88.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.75
IC50 1 meas. best 5.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | Ki | 7.75 | 7.75 | 17.8 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 7.63 | 7.63 | 23.2 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 7.61 | 7.61 | 24.4 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 9 CHEMBL5982 | IC50 | 5.65 | 5.65 | 2240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | Ki | = | 17.8 | nM | 7.75 | Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human c... | 11831904 |
| Matrix metalloproteinase-9 | Ki | = | 23.2 | nM | 7.63 | Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B). | 11831904 |
| Stromelysin-1 | Ki | = | 24.4 | nM | 7.61 | Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1). | 11831904 |
| Disintegrin and metalloproteinase domain-containing protein 9 | IC50 | = | 2240.0 | nM | 5.65 | Inhibition of the heparin binding epidermal growth factor (HB-EGF) release from ... | 11831904 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11831904 | 10.1021/jm0103211 | Interstitial collagenase | 1 |
| 11831904 | 10.1021/jm0103211 | Stromelysin-1 | 1 |
| 11831904 | 10.1021/jm0103211 | Matrix metalloproteinase-9 | 1 |
| 11831904 | 10.1021/jm0103211 | Disintegrin and metalloproteinase domain-containing protein 9 | 1 |
Data from ChEMBL 36 via Core Engine