Compound Detail
CHEMBL4128532
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O=C(CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCNC(=O)CCNc1nc2c(s1)C=Cc1cc(Cl)ccc1C2c1cn(Cc2nc(C(=O)Nc3nnn[nH]3)cs2)c(=O)[nH]c1=S
Basic Information
| ChEMBL ID | CHEMBL4128532 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRVJYJYBTMSOOF-KPKJPENVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1242.7
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | Kd | 6.89 | 6.89 | 128.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 2 | Kd | = | 128.82 | nM | 6.89 | 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 | 4 |
| 29558126 | 10.1021/acs.jmedchem.8b00139 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine