Compound Detail
CHEMBL369574
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CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(=O)CNC(=O)OC(C)(C)C)CC2C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL369574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKFNHCFYLDRUTH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
0.71
ALogP
8
HBA
3
HBD
154.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 6.35 | 6.35 | 446.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.34 | 5.34 | 4584.0 | 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 | = | 7.0 | nM | 8.15 | Inhibitory concentration against TNF-alpha converting enzyme at 1 uM | 15745814 |
| Collagenase 3 | IC50 | = | 446.0 | nM | 6.35 | Inhibitory concentration against Matrix metalloprotease-13 at 1 uM | 15745814 |
| Interstitial collagenase | IC50 | = | 4584.0 | nM | 5.34 | Inhibitory concentration against matrix metalloprotease-1 at 1 uM | 15745814 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15745814 | 10.1016/j.bmcl.2005.01.053 | Interstitial collagenase | 1 |
| 15745814 | 10.1016/j.bmcl.2005.01.053 | Collagenase 3 | 1 |
| 15745814 | 10.1016/j.bmcl.2005.01.053 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 15745814 | 10.1016/j.bmcl.2005.01.053 | THP-1 | 1 |
| 15745814 | 10.1016/j.bmcl.2005.01.053 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine