Compound Detail
CHEMBL1671995
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COc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL1671995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPTNNWGUNYMLDB-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1741070 |
| Active Moiety | CHEMBL1741070 |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
424.4
MW (Da)
3.04
ALogP
7
HBA
3
HBD
135.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.21
Ki 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 2 CHEMBL2135 | IC50 | 6.21 | 6.21 | 623.0 | 1 |
| P2Y purinoceptor 4 CHEMBL2123 | IC50 | 5.77 | 5.385 | 1700.0 | 2 |
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 2 | IC50 | = | 623.0 | nM | 6.21 | Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte... | 21207957 |
| P2Y purinoceptor 4 | IC50 | = | 1700.0 | nM | 5.77 | Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells ass... | 28306255 |
| P2Y purinoceptor 2 | IC50 | = | 10000.0 | nM | 5.0 | Antagonist activity against human P2Y2 receptor expressed in 1321N1 astrocytoma ... | 21207957 |
| P2Y purinoceptor 4 | IC50 | = | 10000.0 | nM | 5.0 | Antagonist activity against human P2Y4 receptor expressed in 1321N1 astrocytoma ... | 21207957 |
| P2Y purinoceptor 12 | Ki | = | 10000.0 | nM | 5.0 | Displacement of [3H]PSB0413 from human platelet P2Y12 receptor | 21207957 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 28306255 | 10.1021/acs.jmedchem.7b00030 | P2Y purinoceptor 4 | 1 |
Data from ChEMBL 36 via Core Engine