Compound Detail
CHEMBL5596071
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O=C(COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCCCCC(=O)N[C@@H](CCCNc1ncc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)s1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5596071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNFVWKDWABJSIY-OVDDLZOASA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
995.8
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.02
Ki 1 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | Kd | 6.02 | 6.02 | 955.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | Ki | 5.48 | 5.48 | 3311.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 2 | Kd | = | 954.99 | nM | 6.02 | Binding affinity to NanoLuc-fused P2Y2R (unknown origin) extracted from 1321N1 c... | 39015271 |
| P2Y purinoceptor 2 | Ki | = | 3311.31 | nM | 5.48 | Displacement of 2-((5-(7-chloro-2-((3-((2-(5-(3-(5,5-difluoro-7,9-dimethyl-5H-4l... | 39015271 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39015271 | 10.1021/acsmedchemlett.4c00211 | P2Y purinoceptor 2 | 4 |
| 39015271 | 10.1021/acsmedchemlett.4c00211 | C-X-C chemokine receptor type 4 | 1 |
Data from ChEMBL 36 via Core Engine