Compound Detail
CHEMBL5289838
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Cc1ccc(C(=O)Nc2cc([SH](=O)(O)O)cc3ccc([SH](=O)([O-])[O-])cc23)cc1NC(=O)Nc1cc(C(=O)Nc2cc([SH](=O)(O)O)cc3ccc([SH](=O)([O-])[O-])cc23)ccc1C.[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL5289838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUVAKAWZWDSJCN-UHFFFAOYSA-J |
| Parent Compound | CHEMBL5316131 |
| Active Moiety | CHEMBL5316131 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
907.0
MW (Da)
6.04
ALogP
7
HBA
16
HBD
329.4
PSA (Ų)
0.07
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 11 CHEMBL4867 | Ki | 7.8 | 7.8 | 15.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 11 | Ki | = | 15.85 | nM | 7.8 | Antagonist activity at P2Y11 (unknown origin) | 27413802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27413802 | 10.1021/acs.jmedchem.5b01972 | P2Y purinoceptor 11 | 1 |
Data from ChEMBL 36 via Core Engine