Compound Detail
CHEMBL190686
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CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccncc3Cl)cc2)[C@H]1C(=O)NO
Basic Information
| ChEMBL ID | CHEMBL190686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAUAIDYHJRWZDQ-KDOFPFPSSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
469.9
MW (Da)
1.97
ALogP
7
HBA
3
HBD
129.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Cell line CHEMBL614840 | IC50 | 4.99 | 4.99 | 10150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 18.0 | nM | 7.75 | Inhibitory concentration against Aggrecanase | 15911259 |
| Collagenase 3 | IC50 | = | 19.0 | nM | 7.72 | Inhibitory concentration against Matrix metalloprotease-13 (MMP-13) | 15911259 |
| Interstitial collagenase | IC50 | = | 1100.0 | nM | 5.96 | Inhibitory concentration against Matrix metalloprotease-1 (MMP-1) | 15911259 |
| Cell line | IC50 | = | 10150.0 | nM | 4.99 | 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