Compound Detail
CHEMBL1795861
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Basic Information
| ChEMBL ID | CHEMBL1795861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGOHHLONXFWMRE-SFHVURJKSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
450.6
MW (Da)
3.06
ALogP
6
HBA
2
HBD
86.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Matrix metalloproteinase-25 CHEMBL1795103 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 2.5 | nM | 8.6 | Inhibition of human MMP2 by fluorometric assay | 21514700 |
| Matrix metalloproteinase-9 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of human MMP9 by fluorometric assay | 21514700 |
| Stromelysin-1 | IC50 | = | 38.0 | nM | 7.42 | Inhibition of human MMP3 by fluorometric assay | 21514700 |
| Matrix metalloproteinase-25 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of human MMP25 by fluorometric assay | 21514700 |
| Neutrophil collagenase | IC50 | = | 500.0 | nM | 6.3 | Inhibition of human MMP8 by fluorometric assay | 21514700 |
| Matrix metalloproteinase-14 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of human MMP14 by fluorometric assay | 21514700 |
| Interstitial collagenase | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of human MMP1 by fluorometric assay | 21514700 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21514700 | 10.1016/j.ejmech.2011.03.033 | NON-PROTEIN TARGET | 2 |
| 21514700 | 10.1016/j.ejmech.2011.03.033 | Interstitial collagenase | 1 |
| 21514700 | 10.1016/j.ejmech.2011.03.033 | 72 kDa type IV collagenase | 1 |
| 21514700 | 10.1016/j.ejmech.2011.03.033 | Stromelysin-1 | 1 |
| 21514700 | 10.1016/j.ejmech.2011.03.033 | Neutrophil collagenase | 1 |
| 21514700 | 10.1016/j.ejmech.2011.03.033 | Matrix metalloproteinase-9 | 1 |
| 21514700 | 10.1016/j.ejmech.2011.03.033 | Matrix metalloproteinase-14 | 1 |
| 21514700 | 10.1016/j.ejmech.2011.03.033 | Matrix metalloproteinase-25 | 1 |
Data from ChEMBL 36 via Core Engine