Compound Detail
CHEMBL4171354
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Basic Information
| ChEMBL ID | CHEMBL4171354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWWWNISQWPOMOL-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4302278 |
| Active Moiety | CHEMBL4302278 |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
419.0
MW (Da)
4.05
ALogP
3
HBA
3
HBD
61.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 8.82 | 8.51 | 1.5 | 4 |
| Unchecked CHEMBL612545 | IC50 | 5.05 | 5.05 | 8920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | IC50 | = | 1.5 | nM | 8.82 | Antagonist activity at human P2X7 receptor in expressed in HEK293 cells assessed... | 29649742 |
| P2X purinoceptor 7 | IC50 | = | 2.0 | nM | 8.7 | Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... | 29649742 |
| P2X purinoceptor 7 | IC50 | = | 3.0 | nM | 8.52 | Antagonist activity at P2X7 in LPS/IFN gamma differentiated human THP-1 cells as... | 29649742 |
| P2X purinoceptor 7 | IC50 | = | 10.0 | nM | 8.0 | Antagonist activity at P2X7 in LPS/IFN gamma differentiated human THP-1 cells | 29649742 |
| Unchecked | IC50 | = | 8920.0 | nM | 5.05 | 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 | 8 |
| 29649742 | 10.1016/j.ejmech.2018.03.023 | Unchecked | 4 |
| 29649742 | 10.1016/j.ejmech.2018.03.023 | HEK293 | 1 |
| 29649742 | 10.1016/j.ejmech.2018.03.023 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine