Compound Detail
CHEMBL3741159
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O=C(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3741159 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYNZNIRXAODRQU-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
700.1
MW (Da)
4.54
ALogP
9
HBA
1
HBD
134.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 7.85 | 7.6425 | 14.0 | 4 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.32 | 4.32 | 47800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | IC50 | = | 14.0 | nM | 7.85 | Antagonist activity at P2X7 receptor expressed in LPS/IFNgamma-differentiated hu... | 26547056 |
| P2X purinoceptor 7 | IC50 | = | 18.0 | nM | 7.75 | Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human... | 27427902 |
| P2X purinoceptor 7 | IC50 | = | 27.0 | nM | 7.57 | Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... | 26547056 |
| P2X purinoceptor 7 | IC50 | = | 40.0 | nM | 7.4 | Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... | 27427902 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 47800.0 | nM | 4.32 | Inhibition of human ERG expressed in HEK293 cells by patch clamp assay | 26547056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26547056 | 10.1016/j.ejmech.2015.10.036 | P2X purinoceptor 7 | 3 |
| 26547056 | 10.1016/j.ejmech.2015.10.036 | ADMET | 3 |
| 26547056 | 10.1016/j.ejmech.2015.10.036 | Liver microsome | 2 |
| 27427902 | 10.1021/acs.jmedchem.5b01690 | P2X purinoceptor 7 | 2 |
| 26547056 | 10.1016/j.ejmech.2015.10.036 | Plasma | 1 |
| 26547056 | 10.1016/j.ejmech.2015.10.036 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 26547056 | 10.1016/j.ejmech.2015.10.036 | MCF7 | 1 |
| 26547056 | 10.1016/j.ejmech.2015.10.036 | HT-29 | 1 |
| 26547056 | 10.1016/j.ejmech.2015.10.036 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine