Compound Detail
CHEMBL363451
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CCCCN1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL363451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGCXXFVEWDCCKV-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
525.7
MW (Da)
4.14
ALogP
7
HBA
2
HBD
108.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 900.0 | nM | 6.05 | Effect on TNF-Alpha release in LPS-stimulated human whole blood assay | 15357971 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15357971 | 10.1016/j.bmcl.2004.06.049 | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
| 15357971 | 10.1016/j.bmcl.2004.06.049 | Interstitial collagenase | 1 |
| 15357971 | 10.1016/j.bmcl.2004.06.049 | 72 kDa type IV collagenase | 1 |
| 15357971 | 10.1016/j.bmcl.2004.06.049 | Matrix metalloproteinase-9 | 1 |
| 15357971 | 10.1016/j.bmcl.2004.06.049 | Collagenase 3 | 1 |
| 15357971 | 10.1016/j.bmcl.2004.06.049 | Caco-2 | 1 |
| 15357971 | 10.1016/j.bmcl.2004.06.049 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine