Compound Detail
CHEMBL4281588
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 | CHEMBL4281588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUKDVSFMDRAXML-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
250.2
MW (Da)
3.03
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| THP-1 CHEMBL614245 | IC50 | 8.01 | 8.01 | 9.8 | 1 |
| Peritoneal macrophage CHEMBL5314330 | IC50 | 7.95 | 7.95 | 11.2 | 1 |
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 7.65 | 7.65 | 22.4 | 1 |
| P2X purinoceptor 7 CHEMBL5183 | IC50 | 7.64 | 7.64 | 23.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | IC50 | = | 9.8 | nM | 8.01 | Antiinflammatory activity in LPS/IFNgamma-differentiated human THP1 cells assess... | 29133043 |
| Peritoneal macrophage | IC50 | = | 11.2 | nM | 7.95 | Antiinflammatory activity in LPS/IFNgamma-differentiated Swiss Webster mouse per... | 29133043 |
| P2X purinoceptor 7 | IC50 | = | 22.4 | nM | 7.65 | Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibit... | 29133043 |
| P2X purinoceptor 7 | IC50 | = | 23.1 | nM | 7.64 | Antagonist activity at P2X7R in Swiss Webster mouse peritoneal macrophages asses... | 29133043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29133043 | 10.1016/j.ejmech.2017.10.033 | Peritoneal macrophage | 6 |
| 29133043 | 10.1016/j.ejmech.2017.10.033 | No relevant target | 5 |
| 29133043 | 10.1016/j.ejmech.2017.10.033 | P2X purinoceptor 7 | 4 |
| 29133043 | 10.1016/j.ejmech.2017.10.033 | ADMET | 4 |
| 29133043 | 10.1016/j.ejmech.2017.10.033 | Unchecked | 1 |
| 29133043 | 10.1016/j.ejmech.2017.10.033 | THP-1 | 1 |
| 29133043 | 10.1016/j.ejmech.2017.10.033 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine