Compound Detail
CHEMBL4080183
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COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(S(=O)(=O)NC4CC4)cc3)c(=O)[nH]c2=O)ccc1F
Basic Information
| ChEMBL ID | CHEMBL4080183 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUFDMMKFOASBKH-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
526.5
MW (Da)
0.84
ALogP
7
HBA
3
HBD
139.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 7.93 | 7.89 | 11.8 | 2 |
| Stromelysin-2 CHEMBL4270 | IC50 | 6.96 | 6.955 | 110.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 11.75 | nM | 7.93 | Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain express... | 28953404 |
| Collagenase 3 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain express... | 28953404 |
| Stromelysin-2 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as s... | 28953404 |
| Stromelysin-2 | IC50 | = | 112.2 | nM | 6.95 | Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as s... | 28953404 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28953404 | 10.1021/acs.jmedchem.7b01001 | Stromelysin-2 | 3 |
| 28953404 | 10.1021/acs.jmedchem.7b01001 | Collagenase 3 | 3 |
Data from ChEMBL 36 via Core Engine