Compound Detail
CHEMBL3898341
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CCCCc1cc(N2CCN(CCc3ccc(OCCCN4CCCCCC4)cc3)CC2)c2nc(CCC(=O)O)ccc2c1
Basic Information
| ChEMBL ID | CHEMBL3898341 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQNSYTMOXNMQTB-UHFFFAOYSA-N |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
600.9
MW (Da)
6.60
ALogP
6
HBA
1
HBD
69.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.1
IC50 1 meas. best 5.6
Kd 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Histamine H1 receptor CHEMBL231 | Kd | 8.8 | 8.8 | 1.6 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 7.9 | 7.9 | 12.6 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 6.5 | 6.5 | 316.2 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.4 | 6.4 | 398.1 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.6 | 5.6 | 2511.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 0.7943 | nM | 9.1 | Antagonist activity at human Histamine H3 receptor expressed in CHO cell membran... | 27866818 |
| Histamine H1 receptor | Kd | = | 1.585 | nM | 8.8 | Antagonist activity at human Histamine H1 receptor expressed in CHO cells assess... | 27866818 |
| Histamine H1 receptor | Ki | = | 12.59 | nM | 7.9 | Antagonist activity at human Histamine H1 receptor expressed in CHO cells assess... | 27866818 |
| Alpha-1A adrenergic receptor | Ki | = | 316.23 | nM | 6.5 | Antagonist activity at adrenergic alpha1A receptor (unknown origin) expressed in... | 27866818 |
| Alpha-1B adrenergic receptor | Ki | = | 398.11 | nM | 6.4 | Antagonist activity at adrenergic alpha1B receptor (unknown origin) expressed in... | 27866818 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2511.89 | nM | 5.6 | Displacement of [3H]-dofetilide from human ERG expressed in CHOK1 cell membranes... | 27866818 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27866818 | 10.1016/j.bmcl.2016.11.022 | Histamine H1 receptor | 3 |
| 27866818 | 10.1016/j.bmcl.2016.11.022 | Histamine H3 receptor | 1 |
| 27866818 | 10.1016/j.bmcl.2016.11.022 | Alpha-1A adrenergic receptor | 1 |
| 27866818 | 10.1016/j.bmcl.2016.11.022 | Alpha-1B adrenergic receptor | 1 |
| 27866818 | 10.1016/j.bmcl.2016.11.022 | No relevant target | 1 |
| 27866818 | 10.1016/j.bmcl.2016.11.022 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine