Compound Detail
CHEMBL1094153
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Basic Information
| ChEMBL ID | CHEMBL1094153 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKZWAGTUJSFJEL-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
399.8
MW (Da)
3.61
ALogP
4
HBA
2
HBD
75.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.68
Ki 2 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 7.68 | 7.625 | 21.0 | 2 |
| P2X purinoceptor 7 CHEMBL4805 | Ki | 7.28 | 7.28 | 53.0 | 1 |
| P2X purinoceptor 7 CHEMBL2496 | Ki | 5.32 | 5.32 | 4800.0 | 1 |
| P2X purinoceptor 7 CHEMBL2496 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.8 | mL.min-1.kg-1 | Homo sapiens |
| CL | 3.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 7.833 | mL.min-1.kg-1 | Homo sapiens |
| CL | 53.33 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 84.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | IC50 | = | 21.0 | nM | 7.68 | Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... | 33822617 |
| P2X purinoceptor 7 | IC50 | = | 27.0 | nM | 7.57 | Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibit... | 20392639 |
| P2X purinoceptor 7 | Ki | = | 53.0 | nM | 7.28 | Displacement of [3H]-A-804598 from human P2X7 receptor expressed in HEK293 cell ... | 33822617 |
| P2X purinoceptor 7 | Ki | = | 4800.0 | nM | 5.32 | Displacement of [3H]-A-804598 from rat P2X7 receptor expressed in HEK293 cell me... | 33822617 |
| P2X purinoceptor 7 | IC50 | = | 5500.0 | nM | 5.26 | Antagonist activity at rat P2X7 receptor expressed in HEK293 cells assessed as i... | 33822617 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33822617 | 10.1021/acs.jmedchem.0c02249 | P2X purinoceptor 7 | 5 |
| 20392639 | 10.1016/j.bmcl.2010.03.094 | Rattus norvegicus | 4 |
| 33822617 | 10.1021/acs.jmedchem.0c02249 | ADMET | 4 |
| 20392639 | 10.1016/j.bmcl.2010.03.094 | P2X purinoceptor 7 | 1 |
| 20392639 | 10.1016/j.bmcl.2010.03.094 | Liver microsomes | 1 |
| 20392639 | 10.1016/j.bmcl.2010.03.094 | MDCK | 1 |
Data from ChEMBL 36 via Core Engine