Compound Detail
CHEMBL407443
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COc1ccc(S(=O)(=O)N(CC(=O)NCc2cc(OC)cc(OC)c2)C(CCSCc2ccccc2)C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL407443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PONKMSIAUNHYAM-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
617.8
MW (Da)
3.22
ALogP
9
HBA
3
HBD
143.5
PSA (Ų)
0.13
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 0.6 | nM | 9.22 | In vitro inhibition of human matrix metalloprotease-9 | 11543675 |
| 72 kDa type IV collagenase | IC50 | = | 1.6 | nM | 8.8 | In vitro inhibition of human matrix metalloprotease-2 | 11543675 |
| Collagenase 3 | IC50 | = | 2.3 | nM | 8.64 | In vitro inhibition of human matrix metalloprotease-13 | 11543675 |
| Stromelysin-1 | IC50 | = | 4.7 | nM | 8.33 | In vitro inhibitory activity against matrix metalloprotease-3 | 11543675 |
| Interstitial collagenase | IC50 | = | 36.0 | nM | 7.44 | In vitro inhibition of human matrix metalloprotease-1 | 11543675 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11543675 | 10.1021/jm010097f | Interstitial collagenase | 1 |
| 11543675 | 10.1021/jm010097f | 72 kDa type IV collagenase | 1 |
| 11543675 | 10.1021/jm010097f | Stromelysin-1 | 1 |
| 11543675 | 10.1021/jm010097f | Matrix metalloproteinase-9 | 1 |
| 11543675 | 10.1021/jm010097f | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine