Compound Detail
CHEMBL3917428
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O=C(O)CCc1ccc2cc(Cc3ccccc3)cc(N3CCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)c2n1
Basic Information
| ChEMBL ID | CHEMBL3917428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZTMDWIJTHPEMP-UHFFFAOYSA-N |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
634.9
MW (Da)
6.85
ALogP
6
HBA
1
HBD
69.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.5
IC50 1 meas. best 5.2
Kd 1 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 9.5 | 9.5 | 0.3 | 1 |
| Histamine H1 receptor CHEMBL231 | Kd | 8.2 | 8.2 | 6.3 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 7.6 | 7.6 | 25.1 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.3 | 7.3 | 50.1 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.6 | 6.6 | 251.2 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.2 | 5.2 | 6309.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27866818 | 10.1016/j.bmcl.2016.11.022 | Histamine H1 receptor | 4 |
| 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 |
| 27866818 | 10.1016/j.bmcl.2016.11.022 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine