Compound Detail
CHEMBL223344
RB 2 Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL223344 |
| Name | RB 2 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZPXDCIISFTYOM-UHFFFAOYSA-K |
| Parent Compound | CHEMBL1160031 |
| Active Moiety | CHEMBL1160031 |
17
Targets
39
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
774.2
MW (Da)
3.85
ALogP
15
HBA
7
HBD
298.0
PSA (Ų)
0.08
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 23 meas. best 6.0
Ki 11 meas. best 6.17
EC50 5 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2188 | EC50 | 7.6 | 7.6 | 25.0 | 1 |
| P2X purinoceptor 2 CHEMBL2135 | EC50 | 6.44 | 6.44 | 360.0 | 1 |
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 6.17 | 6.17 | 680.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | IC50 | 6.0 | 5.5609 | 1000.0 | 11 |
| Nucleoside triphosphate diphosphohydrolase 3 CHEMBL1075237 | Ki | 5.96 | 5.96 | 1100.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| P2Y purinoceptor 4 CHEMBL2123 | IC50 | 5.94 | 5.3 | 1140.0 | 4 |
| P2Y purinoceptor 13 CHEMBL3321651 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| 5'-nucleotidase CHEMBL1075214 | Ki | 5.51 | 5.51 | 3070.0 | 1 |
| P2X purinoceptor 2 CHEMBL2135 | IC50 | 5.4 | 4.9 | 4000.0 | 2 |
| P2Y purinoceptor 6 CHEMBL3543 | IC50 | 5.36 | 5.36 | 4340.0 | 2 |
| P2Y purinoceptor 6 CHEMBL4714 | IC50 | 5.36 | 5.36 | 4340.0 | 1 |
| P2Y purinoceptor 2 CHEMBL1075298 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| P2Y purinoceptor 4 CHEMBL2124 | EC50 | 5.19 | 5.19 | 6430.0 | 1 |
| Phospholipase A2, membrane associated CHEMBL3686 | EC50 | 5.19 | 5.19 | 6430.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Ectonucleoside triphosphate diphosphohydrolase 1 CHEMBL2767 | Ki | 4.7 | 4.7 | 20000.0 | 3 |
| Ectonucleoside triphosphate diphosphohydrolase 2 CHEMBL3300 | Ki | 4.62 | 4.62 | 24200.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19419204 | 10.1021/jm801442p | P2Y purinoceptor 2 | 14 |
| 20146483 | 10.1021/jm901851t | Unchecked | 3 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 2 | 2 |
| 18006312 | 10.1016/j.bmcl.2007.10.082 | P2Y purinoceptor 2 | 2 |
| 16997558 | 10.1016/j.bmcl.2006.09.003 | Ectonucleoside triphosphate diphosphohydrolase 1 | 1 |
| 18630897 | 10.1021/jm800175e | P2Y purinoceptor 2 | 1 |
| 18630897 | 10.1021/jm800175e | Ectonucleoside triphosphate diphosphohydrolase 8 | 1 |
| 27413802 | 10.1021/acs.jmedchem.5b01972 | P2Y purinoceptor 13 | 1 |
| 18630897 | 10.1021/jm800175e | Ectonucleoside triphosphate diphosphohydrolase 2 | 1 |
| 18630897 | 10.1021/jm800175e | Ectonucleoside triphosphate diphosphohydrolase 1 | 1 |
| 16997558 | 10.1016/j.bmcl.2006.09.003 | Ectonucleoside triphosphate diphosphohydrolase 2 | 1 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 1 | 1 |
| 16997558 | 10.1016/j.bmcl.2006.09.003 | Nucleoside triphosphate diphosphohydrolase 3 | 1 |
| 16997558 | 10.1016/j.bmcl.2006.09.003 | No relevant target | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 4 | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 2 | 1 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 12 | 1 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 11 | 1 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 6 | 1 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 4 | 1 |
Data from ChEMBL 36 via Core Engine