Compound Detail
CHEMBL4128318
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Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCCC(=O)NCCNC(=O)CCNc3nc4c(s3)C=Cc3cc(Cl)ccc3C4c3cn(C)c(=O)[nH]c3=S)=[N+]1[B-]2(F)F
Basic Information
| ChEMBL ID | CHEMBL4128318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UGSUTNKAPWLSMZ-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
890.3
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 5.67
Ki 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | Ki | 6.4 | 6.4 | 398.1 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | Kd | 5.67 | 5.67 | 2138.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 2 | Ki | = | 398.11 | nM | 6.4 | Displacement of (E)-2-((5-(7-Chloro-2-((3-((2-(6-(3-(5,5-difluoro-7,9-dimethyl-5... | 29558126 |
| P2Y purinoceptor 2 | Kd | = | 2137.96 | nM | 5.67 | Binding affinity to recombinant human N-terminal NLuc-tagged P2Y2R expressed in ... | 29558126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29558126 | 10.1021/acs.jmedchem.8b00139 | P2Y purinoceptor 2 | 5 |
Data from ChEMBL 36 via Core Engine