Compound Detail
CHEMBL372878
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CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)[C@H]1C(=O)NO
Basic Information
| ChEMBL ID | CHEMBL372878 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWBVJJZJNOSACP-BEFAXECRSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
486.9
MW (Da)
2.71
ALogP
6
HBA
3
HBD
116.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.7 | 6.465 | 200.0 | 2 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Cell line CHEMBL614840 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.5 | nM | 9.3 | Inhibitory concentration against Aggrecanase | 15911259 |
| Collagenase 3 | IC50 | = | 0.5 | nM | 9.3 | Inhibitory concentration against Matrix metalloprotease-13 (MMP-13) | 15911259 |
| Interstitial collagenase | IC50 | = | 200.0 | nM | 6.7 | Inhibition of trypsin-activated recombinant human collagenase 1 preincubated wit... | - |
| Interstitial collagenase | IC50 | = | 592.0 | nM | 6.23 | Inhibitory concentration against Matrix metalloprotease-1 (MMP-1) | 15911259 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of TACE in human mononuclear cells assessed as inhibition of LPS-indu... | - |
| Cell line | IC50 | = | 10200.0 | 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