Compound Detail
CHEMBL445413
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Cc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL445413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYHWJPDKQGCMKY-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1207842 |
| Active Moiety | CHEMBL1207842 |
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
408.4
MW (Da)
3.34
ALogP
6
HBA
3
HBD
126.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.1
Ki 2 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 2 CHEMBL2135 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| P2Y purinoceptor 4 CHEMBL2123 | IC50 | 5.65 | 5.65 | 2220.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | IC50 | 5.52 | 5.26 | 3040.0 | 2 |
| P2Y purinoceptor 6 CHEMBL4714 | IC50 | 5.41 | 5.41 | 3920.0 | 1 |
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
| 5'-nucleotidase CHEMBL1075214 | Ki | 4.91 | 4.91 | 12300.0 | 1 |
| P2Y purinoceptor 2 CHEMBL1075298 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18006312 | 10.1016/j.bmcl.2007.10.082 | P2Y purinoceptor 2 | 2 |
| 20146483 | 10.1021/jm901851t | 5'-nucleotidase | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 2 | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 4 | 1 |
| 21207957 | 10.1021/jm1012193 | P2Y purinoceptor 2 | 1 |
| 21207957 | 10.1021/jm1012193 | P2Y purinoceptor 4 | 1 |
| 21207957 | 10.1021/jm1012193 | P2Y purinoceptor 6 | 1 |
| 21207957 | 10.1021/jm1012193 | P2Y purinoceptor 12 | 1 |
| 27522579 | 10.1016/j.bmc.2016.07.027 | Unchecked | 1 |
| 28306255 | 10.1021/acs.jmedchem.7b00030 | P2Y purinoceptor 4 | 1 |
Data from ChEMBL 36 via Core Engine