Compound Detail
CHEMBL380239
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL380239 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIXKYVDETAVYTG-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
319.2
MW (Da)
4.00
ALogP
4
HBA
0
HBD
43.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 7.8 | 7.7833 | 15.8 | 3 |
| P2X purinoceptor 7 CHEMBL2496 | IC50 | 7.2 | 7.18 | 63.1 | 2 |
| THP-1 CHEMBL614245 | IC50 | 6.9 | 6.85 | 125.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | IC50 | = | 15.85 | nM | 7.8 | Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells asses... | 16759108 |
| P2X purinoceptor 7 | IC50 | = | 15.85 | nM | 7.8 | Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition ... | 19191585 |
| P2X purinoceptor 7 | IC50 | = | 17.78 | nM | 7.75 | Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells... | 21536435 |
| P2X purinoceptor 7 | IC50 | = | 63.1 | nM | 7.2 | Antagonist activity at rat P2X7 receptor expressed in human 1321N1 cells assesse... | 16759108 |
| P2X purinoceptor 7 | IC50 | = | 69.18 | nM | 7.16 | Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells a... | 21536435 |
| THP-1 | IC50 | = | 125.89 | nM | 6.9 | Ability to block pore formation in human THP1 cells assessed as inhibition of YO... | 16759108 |
| THP-1 | IC50 | = | 158.49 | nM | 6.8 | Inhibition of ILbeta production in human THP1 cells | 16759108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16759108 | 10.1021/jm051202e | P2X purinoceptor 7 | 2 |
| 16759108 | 10.1021/jm051202e | THP-1 | 2 |
| 21536435 | 10.1016/j.bmcl.2011.04.024 | P2X purinoceptor 7 | 2 |
| 19191585 | 10.1021/jm801528x | P2X purinoceptor 7 | 1 |
Data from ChEMBL 36 via Core Engine