Compound Detail
CHEMBL323090
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COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)C(CCSCc2ccccc2)C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL323090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUICQLWFCKUDMO-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
3.58
ALogP
7
HBA
3
HBD
125.0
PSA (Ų)
0.18
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 11.0 | 11.0 | 0.0 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.52 | 9.52 | 0.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 0.01 | nM | 11.0 | In vitro inhibition of human matrix metalloprotease-9 | 11543675 |
| Matrix metalloproteinase-9 | IC50 | = | 0.01 | nM | 11.0 | Inhibition of human MMP9 using Dnp-Pro-Cha-Gly-Cys(Me)-His-Ala-Lys(Nma)-NH2 subs... | 32224379 |
| 72 kDa type IV collagenase | IC50 | = | 0.3 | nM | 9.52 | In vitro inhibition of human matrix metalloprotease-2 | 11543675 |
| 72 kDa type IV collagenase | IC50 | = | 0.3 | nM | 9.52 | Inhibition of human MMP2 using Dnp-Pro-Cha-Gly-Cys(Me)-His-Ala-Lys(Nma)-NH2 subs... | 32224379 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11543675 | 10.1021/jm010097f | 72 kDa type IV collagenase | 1 |
| 11543675 | 10.1021/jm010097f | Matrix metalloproteinase-9 | 1 |
| 32224379 | 10.1016/j.ejmech.2020.112260 | Matrix metalloproteinase-9 | 1 |
| 32224379 | 10.1016/j.ejmech.2020.112260 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine