Compound Detail
CHEMBL1767166
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O=c1c2ccccc2c(Cc2ccc(O)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL1767166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMKMPTLRTHMERW-MGBGTMOVSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
622.9
MW (Da)
6.83
ALogP
7
HBA
1
HBD
70.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.4
Kd 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Histamine H1 receptor CHEMBL231 | Kd | 8.4 | 8.4 | 4.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 7.9 | 7.9 | 12.6 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.9 | 6.9 | 125.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 0.3981 | nM | 9.4 | Antagonist activity at human recombinant histamine H3 receptor expressed in CHO ... | 21381763 |
| Histamine H1 receptor | Kd | = | 3.981 | nM | 8.4 | Antagonist activity at human recombinant histamine H1 receptor expressed in inta... | 21381763 |
| Histamine H1 receptor | Ki | = | 12.59 | nM | 7.9 | Antagonist activity at human recombinant histamine H1 receptor expressed in inta... | 21381763 |
| Alpha-1A adrenergic receptor | Ki | = | 100.0 | nM | 7.0 | Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fi... | 21381763 |
| Alpha-1B adrenergic receptor | Ki | = | 125.89 | nM | 6.9 | Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact f... | 21381763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21381763 | 10.1021/jm1013874 | Histamine H1 receptor | 3 |
| 21381763 | 10.1021/jm1013874 | Alpha-1B adrenergic receptor | 1 |
| 21381763 | 10.1021/jm1013874 | Alpha-1A adrenergic receptor | 1 |
| 21381763 | 10.1021/jm1013874 | Histamine H3 receptor | 1 |
Data from ChEMBL 36 via Core Engine