Compound Detail
CHEMBL4440189
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C=CCc1ccccc1OCC(O)CNCCOCCOCCOCCOCCNC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4440189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKYOMLAKLYQOAV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
640.7
MW (Da)
-0.34
ALogP
11
HBA
6
HBD
219.4
PSA (Ų)
0.06
QED
3
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 6.29 | 6.29 | 512.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 5.75 | 5.75 | 1780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 512.0 | nM | 6.29 | Displacement of [3H](-)CGP 12177 from human recombinant beta2 adrenoceptor after... | 31303996 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1780.0 | nM | 5.75 | 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 |
| 31303996 | 10.1039/C8MD00412A | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine