Compound Detail
CHEMBL502618
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Basic Information
| ChEMBL ID | CHEMBL502618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNXVOAVSOLSRGY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
302.4
MW (Da)
3.13
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1681620 | IC50 | 7.61 | 7.61 | 24.7 | 1 |
| P2X purinoceptor 3 CHEMBL4824 | IC50 | 7.3 | 7.3 | 50.1 | 1 |
| P2X2/P2X3 heterotrimeric receptor CHEMBL3831281 | IC50 | 6.8 | 6.8 | 158.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 24.71 | nM | 7.61 | Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3... | 38466654 |
| P2X purinoceptor 3 | IC50 | = | 50.12 | nM | 7.3 | Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by F... | 19231180 |
| P2X2/P2X3 heterotrimeric receptor | IC50 | = | 158.49 | nM | 6.8 | Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321... | 19231180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38466654 | 10.1021/acs.jmedchem.3c02355 | Staphylococcus aureus | 5 |
| 38466654 | 10.1021/acs.jmedchem.3c02355 | Dihydrofolate reductase | 2 |
| 19231180 | 10.1016/j.bmcl.2009.02.003 | P2X2/P2X3 heterotrimeric receptor | 1 |
| 19231180 | 10.1016/j.bmcl.2009.02.003 | P2X purinoceptor 3 | 1 |
| 38466654 | 10.1021/acs.jmedchem.3c02355 | HEK293 | 1 |
| 38466654 | 10.1021/acs.jmedchem.3c02355 | NCM460 | 1 |
Data from ChEMBL 36 via Core Engine