Compound Detail
CHEMBL210133
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CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL210133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXOTYZMFPUKYAU-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
1.98
ALogP
7
HBA
2
HBD
130.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 3.1 | nM | 8.51 | Inhibition of MMP2 | 16723229 |
| Matrix metalloproteinase-14 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of MMP14 | 16723229 |
| Matrix metalloproteinase-9 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of MMP9 | 16723229 |
| Interstitial collagenase | IC50 | = | 65.0 | nM | 7.19 | Inhibition of MMP1 | 16723229 |
| RAW264.7 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of LPS-stimulated TNFalpha production in RAW cells | 16723229 |
| Homo sapiens | IC50 | = | 9800.0 | nM | 5.01 | Inhibition of LPS-stimulated TNFalpha production in human whole blood | 16723229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16723229 | 10.1016/j.bmcl.2006.05.026 | Unchecked | 2 |
| 16723229 | 10.1016/j.bmcl.2006.05.026 | Homo sapiens | 1 |
| 16723229 | 10.1016/j.bmcl.2006.05.026 | RAW264.7 | 1 |
| 16723229 | 10.1016/j.bmcl.2006.05.026 | Matrix metalloproteinase-14 | 1 |
| 16723229 | 10.1016/j.bmcl.2006.05.026 | Matrix metalloproteinase-9 | 1 |
| 16723229 | 10.1016/j.bmcl.2006.05.026 | 72 kDa type IV collagenase | 1 |
| 16723229 | 10.1016/j.bmcl.2006.05.026 | Interstitial collagenase | 1 |
| 16723229 | 10.1016/j.bmcl.2006.05.026 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine