Compound Detail
CHEMBL2313128
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Basic Information
| ChEMBL ID | CHEMBL2313128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFKZQPLTMNAEQR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
369.7
MW (Da)
5.70
ALogP
2
HBA
2
HBD
32.3
PSA (Ų)
0.68
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 1 CHEMBL2094 | IC50 | 5.42 | 5.42 | 3820.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 1 | IC50 | = | 3820.0 | nM | 5.42 | Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera... | 32345019 |
| ADMET | IC50 | = | 7800.0 | nM | 5.11 | Cytotoxicity against mouse macrophage cell line J774.1 (ATCC TIB-67) for 3 days ... | 23211970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32345019 | 10.1021/acs.jmedchem.0c00435 | P2X purinoceptor 1 | 2 |
| 23211970 | 10.1016/j.bmc.2012.10.056 | ADMET | 1 |
| 23211970 | 10.1016/j.bmc.2012.10.056 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine