Compound Detail
CHEMBL3952802
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O=C(O)/C=C/c1ccc2cccc(N3CCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)c2n1
Basic Information
| ChEMBL ID | CHEMBL3952802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFCYQBPNSWBYEF-DTQAZKPQSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
542.7
MW (Da)
5.34
ALogP
6
HBA
1
HBD
69.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.2 | 7.2 | 63.1 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.1 | 7.1 | 79.4 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 6.7 | 6.7 | 199.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 1.585 | nM | 8.8 | Antagonist activity at human Histamine H3 receptor expressed in CHO cell membran... | 27866818 |
| Alpha-1A adrenergic receptor | Ki | = | 63.1 | nM | 7.2 | Antagonist activity at adrenergic alpha1A receptor (unknown origin) expressed in... | 27866818 |
| Alpha-1B adrenergic receptor | Ki | = | 79.43 | nM | 7.1 | Antagonist activity at adrenergic alpha1B receptor (unknown origin) expressed in... | 27866818 |
| Histamine H1 receptor | Ki | = | 199.53 | nM | 6.7 | Antagonist activity at human Histamine H1 receptor expressed in CHO cells assess... | 27866818 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27866818 | 10.1016/j.bmcl.2016.11.022 | Histamine H1 receptor | 1 |
| 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