Compound Detail
CHEMBL2313115
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Basic Information
| ChEMBL ID | CHEMBL2313115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNBXTAVYSJHVOK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
363.3
MW (Da)
4.99
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 1 CHEMBL2094 | IC50 | 6.63 | 6.63 | 236.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| Transmembrane protease serine 4 CHEMBL2331048 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 1 | IC50 | = | 236.0 | nM | 6.63 | Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera... | 32345019 |
| ADMET | IC50 | = | 5400.0 | nM | 5.27 | Cytotoxicity against mouse macrophage cell line J774.1 (ATCC TIB-67) for 3 days ... | 23211970 |
| Transmembrane protease serine 4 | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused ... | 23414802 |
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 |
| 23414802 | 10.1016/j.bmcl.2013.01.055 | Transmembrane protease serine 4 | 1 |
Data from ChEMBL 36 via Core Engine