Compound Detail
CHEMBL4561852
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CN(C)c1ccc(C(=O)N2CCN(c3cc(=O)[nH]c(=O)n3Cc3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4561852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMBFNIIQUUIOKW-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
640.7
MW (Da)
2.93
ALogP
10
HBA
1
HBD
137.9
PSA (Ų)
0.25
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 8.88 | 8.845 | 1.3 | 2 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.59 | 5.59 | 2586.0 | 1 |
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 5.58 | 5.58 | 2660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | IC50 | = | 1.33 | nM | 8.88 | Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human... | 27427902 |
| P2X purinoceptor 7 | IC50 | = | 1.53 | nM | 8.81 | Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... | 27427902 |
| MDA-MB-231 | IC50 | = | 2586.0 | nM | 5.59 | Antiinvasive activity against human MDA-MB-231 cells measured after 48 hrs by tr... | 27427902 |
| P2X purinoceptor 3 | IC50 | = | 2660.0 | nM | 5.58 | Antagonist activity at human P2X3 receptor expressed in human 1321N1 cells asses... | 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