Compound Detail
CHEMBL236806
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CC#CC(C)Oc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)C)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL236806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFOCAFMHHPCHKN-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
1.58
ALogP
7
HBA
2
HBD
130.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.4 | 6.455 | 4.0 | 2 |
| Collagenase 3 CHEMBL280 | IC50 | 5.54 | 5.54 | 2912.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.38 | 5.38 | 4181.0 | 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 | = | 4.0 | nM | 8.4 | Inhibition of human TACE expressed in CHO cells by FRET assay | 17606376 |
| Collagenase 3 | IC50 | = | 2912.0 | nM | 5.54 | Inhibition of human recombinant MMP13 | 17606376 |
| 72 kDa type IV collagenase | IC50 | = | 4181.0 | nM | 5.38 | Inhibition of human recombinant MMP2 | 17606376 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 31000.0 | nM | 4.51 | Inhibition of human TACE in human whole blood | 17606376 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17606376 | 10.1016/j.bmc.2007.06.031 | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
| 17606376 | 10.1016/j.bmc.2007.06.031 | Unchecked | 2 |
| 17606376 | 10.1016/j.bmc.2007.06.031 | 72 kDa type IV collagenase | 1 |
| 17606376 | 10.1016/j.bmc.2007.06.031 | Collagenase 3 | 1 |
| 17606376 | 10.1016/j.bmc.2007.06.031 | Matrix metalloproteinase-14 | 1 |
Data from ChEMBL 36 via Core Engine