Compound Detail
CHEMBL4062094
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COC(=O)[C@H]1CCCN1C(=O)c1ccc(Cn2cc(C#CC(=O)NCc3ccc(F)c(OC)c3)c(=O)[nH]c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4062094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEOILPOZRLMAQX-HSZRJFAPSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
562.5
MW (Da)
1.18
ALogP
8
HBA
2
HBD
139.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 6.76 | 6.71 | 175.0 | 2 |
| Stromelysin-2 CHEMBL4270 | IC50 | 5.69 | 5.5 | 2050.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 175.0 | nM | 6.76 | Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain express... | 28953404 |
| Collagenase 3 | IC50 | = | 218.78 | nM | 6.66 | Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain express... | 28953404 |
| Stromelysin-2 | IC50 | = | 2050.0 | nM | 5.69 | Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as s... | 28953404 |
| Stromelysin-2 | IC50 | = | 4897.79 | nM | 5.31 | 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