Compound Detail
CHEMBL4582650
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CN(C)c1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc(C(=O)NC5CC5)c4)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4582650 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUCFYQFETABRSU-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
613.7
MW (Da)
4.75
ALogP
8
HBA
1
HBD
113.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 9.31 | 9.15 | 0.5 | 2 |
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 6.04 | 6.04 | 910.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.44 | 5.44 | 3632.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | IC50 | = | 0.49 | nM | 9.31 | Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... | 27427902 |
| P2X purinoceptor 7 | IC50 | = | 1.03 | nM | 8.99 | Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human... | 27427902 |
| P2X purinoceptor 3 | IC50 | = | 910.0 | nM | 6.04 | Antagonist activity at human P2X3 receptor expressed in human 1321N1 cells asses... | 27427902 |
| MDA-MB-231 | IC50 | = | 3632.0 | nM | 5.44 | Antiinvasive activity against human MDA-MB-231 cells measured after 48 hrs by tr... | 27427902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27427902 | 10.1021/acs.jmedchem.5b01690 | MDA-MB-231 | 3 |
| 27427902 | 10.1021/acs.jmedchem.5b01690 | P2X purinoceptor 7 | 2 |
| 27427902 | 10.1021/acs.jmedchem.5b01690 | P2X purinoceptor 1 | 1 |
| 27427902 | 10.1021/acs.jmedchem.5b01690 | P2X purinoceptor 2 | 1 |
| 27427902 | 10.1021/acs.jmedchem.5b01690 | P2X purinoceptor 3 | 1 |
| 27427902 | 10.1021/acs.jmedchem.5b01690 | P2X purinoceptor 4 | 1 |
| 27427902 | 10.1021/acs.jmedchem.5b01690 | Unchecked | 1 |
| 27427902 | 10.1021/acs.jmedchem.5b01690 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine