Compound Detail
CHEMBL4527905
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C=CCc1ccccc1OCC(O)CNCCOCCOCCOCCOCCNC(=O)CCCCCC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21
Basic Information
| ChEMBL ID | CHEMBL4527905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTXACQPGPUKHBT-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1267.6
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.26
IC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 6.26 | 6.26 | 547.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 5.54 | 5.54 | 2860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | IC50 | = | 500.0 | nM | 6.3 | Antagonist activity at human recombinant beta2 adrenoreceptor expressed in CHOK1... | 31303996 |
| Beta-2 adrenergic receptor | Ki | = | 547.0 | nM | 6.26 | Displacement of [3H](-)CGP 12177 from human recombinant beta2 adrenoceptor after... | 31303996 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 2860.0 | nM | 5.54 | Displacement of [3H]-OH-DPAT from human recombinant 5-HT1A receptor measured aft... | 31303996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31303996 | 10.1039/C8MD00412A | Beta-2 adrenergic receptor | 4 |
| 31303996 | 10.1039/C8MD00412A | 5-hydroxytryptamine receptor 1A | 3 |
Data from ChEMBL 36 via Core Engine