Compound Detail
CHEMBL3814018
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O=C(O)CCCOc1cccc(CNC(=O)C#Cc2cn(Cc3ccc(C(=O)O)cc3)c(=O)[nH]c2=O)c1
Basic Information
| ChEMBL ID | CHEMBL3814018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWNCXCUPSVACQX-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
505.5
MW (Da)
1.19
ALogP
7
HBA
4
HBD
167.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.22 | 8.22 | 6.0 | 3 |
| Stromelysin-2 CHEMBL4270 | IC50 | 5.08 | 5.08 | 8400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of human recombinant MMP13 (85 to 255 residues) expressed in Escheric... | 26881908 |
| Collagenase 3 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain express... | 28953404 |
| Collagenase 3 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of MMP-13 (unknown origin) | 38278079 |
| Stromelysin-2 | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as s... | 28953404 |
| Stromelysin-2 | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of MMP-10 (unknown origin) | 38278079 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26881908 | 10.1021/acs.jmedchem.5b01849 | Collagenase 3 | 1 |
| 28953404 | 10.1021/acs.jmedchem.7b01001 | Collagenase 3 | 1 |
| 28953404 | 10.1021/acs.jmedchem.7b01001 | Stromelysin-2 | 1 |
| 38278079 | 10.1016/j.ejmech.2024.116152 | Stromelysin-2 | 1 |
| 38278079 | 10.1016/j.ejmech.2024.116152 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine