Compound Detail
CHEMBL4159289
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COC(=O)c1ccc(-c2ccc3c(NC(=O)CC45CC6CC(CC(C6)C4)C5)cccc3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL4159289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQRYXCCCFWXTFF-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
6.23
ALogP
4
HBA
1
HBD
68.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 8.15 | 7.815 | 7.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.45 | 4.45 | 35600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | IC50 | = | 7.0 | nM | 8.15 | Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... | 29649742 |
| P2X purinoceptor 7 | IC50 | = | 33.0 | nM | 7.48 | Antagonist activity at P2X7 in LPS/IFN gamma differentiated human THP-1 cells as... | 29649742 |
| Unchecked | IC50 | = | 35600.0 | nM | 4.45 | Antiproliferative activity against human TS15-88 cells after 24 to 72 hrs by MTS... | 29649742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29649742 | 10.1016/j.ejmech.2018.03.023 | P2X purinoceptor 7 | 4 |
| 29649742 | 10.1016/j.ejmech.2018.03.023 | Unchecked | 4 |
| 29649742 | 10.1016/j.ejmech.2018.03.023 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine