Compound Detail
CHEMBL3902100
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C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(Cl)cc3Cl)cc2)[C@H]1C(=O)NO
Basic Information
| ChEMBL ID | CHEMBL3902100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUBAROKNRNUSPP-AZUAARDMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
489.4
MW (Da)
2.98
ALogP
6
HBA
3
HBD
116.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | IC50 | = | 200.0 | nM | 6.7 | Inhibition of trypsin-activated recombinant human collagenase 1 preincubated wit... | - |
| 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... | - |
Data from ChEMBL 36 via Core Engine