Compound Detail
CHEMBL1801418
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C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(S(C)(=O)=O)cc3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL1801418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNCKLKQBIMZPBF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
1.63
ALogP
8
HBA
2
HBD
130.1
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.08 | 7.08 | 82.3 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 5.46 | 5.46 | 3486.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 2.9 | nM | 8.54 | Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu... | 20726512 |
| 72 kDa type IV collagenase | IC50 | = | 3.3 | nM | 8.48 | Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-... | 20726512 |
| Matrix metalloproteinase-9 | IC50 | = | 82.3 | nM | 7.08 | Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-... | 20726512 |
| Matrix metalloproteinase-14 | IC50 | = | 3486.0 | nM | 5.46 | Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu... | 20726512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20726512 | 10.1021/jm100669j | Rattus norvegicus | 2 |
| 20726512 | 10.1021/jm100669j | Matrix metalloproteinase-14 | 1 |
| 20726512 | 10.1021/jm100669j | Collagenase 3 | 1 |
| 20726512 | 10.1021/jm100669j | Matrix metalloproteinase-9 | 1 |
| 20726512 | 10.1021/jm100669j | 72 kDa type IV collagenase | 1 |
| 20726512 | 10.1021/jm100669j | Interstitial collagenase | 1 |
| 20726512 | 10.1021/jm100669j | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine