Compound Detail
CHEMBL3417745
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O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
Basic Information
| ChEMBL ID | CHEMBL3417745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJTIDEQBVYCKIC-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
3.95
ALogP
7
HBA
3
HBD
114.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-1 CHEMBL283 | IC50 | 8.4 | 8.4 | 4.0 | 2 |
| Stromelysin-2 CHEMBL4270 | IC50 | 8.4 | 8.4 | 4.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-2 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluoresc... | 25686153 |
| Stromelysin-1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluoresce... | 25686153 |
| Stromelysin-1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measur... | 29795754 |
| Stromelysin-2 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measu... | 29795754 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of human ERG channel after 2 hrs by fluorescence polarization assay | 25686153 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25686153 | 10.1021/jm501940y | Mus musculus | 5 |
| 25686153 | 10.1021/jm501940y | Liver microsome | 2 |
| 25686153 | 10.1021/jm501940y | ADMET | 1 |
| 29795754 | 10.1021/acsmedchemlett.7b00549 | Stromelysin-2 | 1 |
| 25686153 | 10.1021/jm501940y | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 25686153 | 10.1021/jm501940y | Liver | 1 |
| 25686153 | 10.1021/jm501940y | Cytochrome P450 3A4 | 1 |
| 25686153 | 10.1021/jm501940y | Cytochrome P450 2D6 | 1 |
| 25686153 | 10.1021/jm501940y | Cytochrome P450 2C19 | 1 |
| 25686153 | 10.1021/jm501940y | Cytochrome P450 2C9 | 1 |
| 25686153 | 10.1021/jm501940y | Cytochrome P450 1A2 | 1 |
| 25686153 | 10.1021/jm501940y | 72 kDa type IV collagenase | 1 |
| 25686153 | 10.1021/jm501940y | Matrix metalloproteinase-20 | 1 |
| 25686153 | 10.1021/jm501940y | Matrix metalloproteinase-14 | 1 |
| 25686153 | 10.1021/jm501940y | Collagenase 3 | 1 |
| 25686153 | 10.1021/jm501940y | Macrophage metalloelastase | 1 |
| 25686153 | 10.1021/jm501940y | Neutrophil collagenase | 1 |
| 25686153 | 10.1021/jm501940y | Stromelysin-1 | 1 |
| 25686153 | 10.1021/jm501940y | Stromelysin-2 | 1 |
| 25686153 | 10.1021/jm501940y | Blood | 1 |
Data from ChEMBL 36 via Core Engine