Compound Detail
CHEMBL3926412
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CCc1cc(N2CCN(CCc3ccc(OCCCN4CCCCCC4)cc3)CC2)c2nc(CCC(=O)O)ccc2c1
Basic Information
| ChEMBL ID | CHEMBL3926412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRWUGHDNJYUGGD-UHFFFAOYSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
572.8
MW (Da)
5.82
ALogP
6
HBA
1
HBD
69.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.7
IC50 1 meas. best 4.3
Kd 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Kd | 8.6 | 8.6 | 2.5 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 7.8 | 7.8 | 15.8 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 6.6 | 6.6 | 251.2 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.3 | 4.3 | 50118.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 1.995 | nM | 8.7 | Antagonist activity at human Histamine H3 receptor expressed in CHO cell membran... | 27866818 |
| Histamine H1 receptor | Kd | = | 2.512 | nM | 8.6 | Antagonist activity at human Histamine H1 receptor expressed in CHO cells assess... | 27866818 |
| Histamine H1 receptor | Ki | = | 15.85 | nM | 7.8 | Antagonist activity at human Histamine H1 receptor expressed in CHO cells assess... | 27866818 |
| Alpha-1A adrenergic receptor | Ki | = | 251.19 | nM | 6.6 | Antagonist activity at adrenergic alpha1A receptor (unknown origin) expressed in... | 27866818 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 50118.72 | nM | 4.3 | 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