Compound Detail
CHEMBL3752374
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Basic Information
| ChEMBL ID | CHEMBL3752374 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQCMGHWOKKWJEP-OAQYLSRUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
2.77
ALogP
6
HBA
3
HBD
125.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| Elastase CHEMBL1075146 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 8200.0 | nM | 5.09 | Inhibition of recombinant human MMP9 after 2 hrs using FS-6 as substrate by fluo... | 26638045 |
| 72 kDa type IV collagenase | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of recombinant human MMP2 after 2 hrs using FS-6 as substrate by fluo... | 26638045 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of recombinant human ADAM17 after 30 mins using FS-6 as substrate by ... | 26638045 |
| Elastase | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of Bacillus thermoproteolyticus pseudolysin pretreated with compound ... | 26638045 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26638045 | 10.1016/j.ejmech.2015.11.019 | Elastase | 2 |
| 26638045 | 10.1016/j.ejmech.2015.11.019 | Thermolysin | 2 |
| 26638045 | 10.1016/j.ejmech.2015.11.019 | 72 kDa type IV collagenase | 1 |
| 26638045 | 10.1016/j.ejmech.2015.11.019 | Matrix metalloproteinase-9 | 1 |
| 26638045 | 10.1016/j.ejmech.2015.11.019 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine