Compound Detail
CHEMBL3741837
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O=C(N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1)C12CC3CC(CC(Br)(C3)C1)C2
Basic Information
| ChEMBL ID | CHEMBL3741837 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAGMYFBTWQLHCE-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
734.7
MW (Da)
4.28
ALogP
9
HBA
1
HBD
134.7
PSA (Ų)
0.22
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 7.64 | 7.575 | 23.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | IC50 | = | 23.0 | nM | 7.64 | Antagonist activity at P2X7 receptor expressed in LPS/IFNgamma-differentiated hu... | 26547056 |
| P2X purinoceptor 7 | IC50 | = | 31.0 | nM | 7.51 | Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... | 26547056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26547056 | 10.1016/j.ejmech.2015.10.036 | P2X purinoceptor 7 | 3 |
Data from ChEMBL 36 via Core Engine