Compound Detail
CHEMBL307952
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N#CN/C(=N\CCNC(=O)c1ccc(N=[N+]=[N-])c(I)c1)NCCCOc1cccc(CN2CCCCC2)c1
Basic Information
| ChEMBL ID | CHEMBL307952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDEJFUULRAFTAI-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
629.5
MW (Da)
4.43
ALogP
6
HBA
3
HBD
150.5
PSA (Ų)
0.04
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.81
Ki 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H2 receptor CHEMBL2882 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Histamine H2 receptor CHEMBL2882 | Kd | 6.81 | 6.81 | 154.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H2 receptor | Ki | = | 12.02 | nM | 7.92 | Inhibition of [125I]APT binding to histamine H2 receptor in guinea pig cerebral ... | 1613748 |
| Histamine H2 receptor | Kd | = | 154.88 | nM | 6.81 | Histamine H2 receptor antagonistic activity at a concentration of 1 uM on the is... | 1613748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1613748 | 10.1021/jm00090a013 | Histamine H2 receptor | 5 |
| 1613748 | 10.1021/jm00090a013 | Histamine H1 receptor | 1 |
| 1613748 | 10.1021/jm00090a013 | Muscarinic acetylcholine receptor M3 | 1 |
| 1613748 | 10.1021/jm00090a013 | Beta-1 adrenergic receptor | 1 |
| 1613748 | 10.1021/jm00090a013 | Adrenergic receptor alpha-1 | 1 |
| 1613748 | 10.1021/jm00090a013 | Serotonin 2 (5-HT2) receptor | 1 |
Data from ChEMBL 36 via Core Engine