Compound Detail
CHEMBL171962
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Basic Information
| ChEMBL ID | CHEMBL171962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPQCHTZYBRQXQC-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
405.4
MW (Da)
2.06
ALogP
6
HBA
3
HBD
114.1
PSA (Ų)
0.29
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.97
IC50 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | Ki | 7.97 | 7.97 | 10.7 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 7.91 | 7.91 | 12.3 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | Ki | 7.43 | 7.43 | 37.4 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 9 CHEMBL5982 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | Ki | = | 10.7 | nM | 7.97 | Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human c... | 11831904 |
| Matrix metalloproteinase-9 | Ki | = | 11.0 | nM | 7.96 | Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B). | 11831904 |
| Stromelysin-1 | Ki | = | 12.3 | nM | 7.91 | Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1). | 11831904 |
| Disintegrin and metalloproteinase domain-containing protein 17 | Ki | = | 37.4 | nM | 7.43 | Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE)... | 11831904 |
| Disintegrin and metalloproteinase domain-containing protein 9 | IC50 | = | 190.0 | nM | 6.72 | 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 17 | 1 |
| 11831904 | 10.1021/jm0103211 | Disintegrin and metalloproteinase domain-containing protein 9 | 1 |
Data from ChEMBL 36 via Core Engine