Compound Detail
CHEMBL4059777
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COC(=O)CNS(=O)(=O)c1ccc(Cn2cc(C#CC(=O)NCc3ccc(F)c(OC)c3)c(=O)[nH]c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4059777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWAJTROMLACBIU-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
558.5
MW (Da)
-0.15
ALogP
9
HBA
3
HBD
165.7
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 7.5 | 7.48 | 32.0 | 2 |
| Stromelysin-2 CHEMBL4270 | IC50 | 6.36 | 6.335 | 436.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain express... | 28953404 |
| Collagenase 3 | IC50 | = | 34.67 | nM | 7.46 | Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain express... | 28953404 |
| Stromelysin-2 | IC50 | = | 436.52 | nM | 6.36 | Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as s... | 28953404 |
| Stromelysin-2 | IC50 | = | 485.0 | nM | 6.31 | 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