Compound Detail
CHEMBL372261
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CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccccc3Br)cc2)[C@H]1C(=O)NO
Basic Information
| ChEMBL ID | CHEMBL372261 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRBPTYYVXXZQBB-BEFAXECRSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
513.4
MW (Da)
2.68
ALogP
6
HBA
3
HBD
116.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Aggrecanase CHEMBL3988627 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.7 | 6.425 | 200.0 | 2 |
| Cell line CHEMBL614840 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 8.0 | nM | 8.1 | Inhibitory concentration against Matrix metalloprotease-13 (MMP-13) | 15911259 |
| Aggrecanase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of aggrecanase in primary porcine chondrocytes assessed as inhibition... | - |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 11.0 | nM | 7.96 | Inhibitory concentration against TNF-alpha converting enzyme | 15911259 |
| Unchecked | IC50 | = | 16.0 | nM | 7.8 | Inhibitory concentration against Aggrecanase | 15911259 |
| Interstitial collagenase | IC50 | = | 200.0 | nM | 6.7 | Inhibition of trypsin-activated recombinant human collagenase 1 preincubated wit... | - |
| Interstitial collagenase | IC50 | = | 715.0 | nM | 6.15 | Inhibitory concentration against Matrix metalloprotease-1 (MMP-1) | 15911259 |
| Cell line | IC50 | = | 8900.0 | nM | 5.05 | Inhibitory concentration against TNF-alpha release in LPS-stimulated human whole... | 15911259 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15911259 | 10.1016/j.bmcl.2005.03.105 | Unchecked | 1 |
| 15911259 | 10.1016/j.bmcl.2005.03.105 | Collagenase 3 | 1 |
| 15911259 | 10.1016/j.bmcl.2005.03.105 | Interstitial collagenase | 1 |
| 15911259 | 10.1016/j.bmcl.2005.03.105 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 15911259 | 10.1016/j.bmcl.2005.03.105 | Cell line | 1 |
Data from ChEMBL 36 via Core Engine