Compound Detail
CHEMBL52160
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL52160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDEPDSHXUKZUKL-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
334.5
MW (Da)
4.86
ALogP
3
HBA
0
HBD
16.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 8.5
Ki 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Kd | 8.5 | 8.5 | 3.2 | 1 |
| SK-N-MC CHEMBL614163 | Kd | 8.5 | 8.5 | 3.2 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 7.89 | 7.89 | 13.0 | 2 |
| Rattus norvegicus CHEMBL376 | Kd | 7.71 | 7.71 | 19.5 | 1 |
| Histamine H3 receptor CHEMBL4124 | Kd | 7.71 | 7.71 | 19.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1667 | hr | Homo sapiens |
| T1/2 | 0.1667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-N-MC | Kd | = | 3.162 | nM | 8.5 | Compound was evaluated in a functional assay against SK-NM-C cells stably transf... | 12729661 |
| Histamine H3 receptor | Kd | = | 3.162 | nM | 8.5 | Antagonist activity at human histamine H3 receptor expressed in SK-NM-C cells | 21937153 |
| Histamine H3 receptor | Ki | = | 13.0 | nM | 7.89 | Binding affinity towards human Histamine H3 receptor using [3H]N-methyl-histamin... | 12729661 |
| Histamine H3 receptor | Ki | = | 13.0 | nM | 7.89 | Antagonist activity at human histamine H3 receptor | 21937153 |
| Rattus norvegicus | Kd | = | 19.5 | nM | 7.71 | Compound was evaluated in a functional assay for determining rat pA2 | 12729661 |
| Histamine H3 receptor | Kd | = | 19.5 | nM | 7.71 | Antagonist activity at rat histamine H3 receptor expressed in SK-NM-C cells | 21937153 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21937153 | 10.1016/j.ejmech.2011.08.042 | Histamine H3 receptor | 3 |
| 12729661 | 10.1016/s0960-894x(03)00299-3 | Histamine H3 receptor | 1 |
| 12729661 | 10.1016/s0960-894x(03)00299-3 | ADMET | 1 |
| 12729661 | 10.1016/s0960-894x(03)00299-3 | Caco-2 | 1 |
| 12729661 | 10.1016/s0960-894x(03)00299-3 | SK-N-MC | 1 |
| 12729661 | 10.1016/s0960-894x(03)00299-3 | Rattus norvegicus | 1 |
| 21937153 | 10.1016/j.ejmech.2011.08.042 | Caco-2 | 1 |
| 21937153 | 10.1016/j.ejmech.2011.08.042 | Albumin | 1 |
| 21937153 | 10.1016/j.ejmech.2011.08.042 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine