Compound Detail
CHEMBL1672104
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Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(Nc3nc(Cl)nc(Cl)n3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL1672104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHHMYWVFMSHEIP-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1741102 |
| Active Moiety | CHEMBL1741102 |
8
Targets
13
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
637.4
MW (Da)
3.52
ALogP
12
HBA
5
HBD
231.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 12 meas. best 8.28
Ki 1 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.28 | 8.1233 | 5.3 | 3 |
| P2X purinoceptor 2 CHEMBL2135 | IC50 | 7.1 | 6.67 | 79.0 | 2 |
| P2X purinoceptor 1 CHEMBL2530 | IC50 | 6.38 | 5.855 | 422.0 | 2 |
| P2X purinoceptor 3 CHEMBL4824 | IC50 | 6.31 | 6.31 | 494.0 | 1 |
| P2X purinoceptor 2 CHEMBL2531 | IC50 | 6.16 | 6.16 | 690.0 | 2 |
| P2X2/P2X3 receptor CHEMBL3137277 | IC50 | 5.98 | 5.98 | 1042.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 4.77 | 4.77 | 17100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine