Compound Detail
CHEMBL49532
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Basic Information
| ChEMBL ID | CHEMBL49532 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHZLKORDNNRTRS-UHFFFAOYSA-N |
2
Targets
8
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
349.5
MW (Da)
4.56
ALogP
4
HBA
0
HBD
29.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.7
Kd 2 meas. best 8.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 8.7 | 8.7 | 2.0 | 5 |
| Histamine H3 receptor CHEMBL264 | Kd | 8.69 | 8.69 | 2.0 | 1 |
| Histamine H3 receptor CHEMBL4124 | Kd | 8.33 | 8.33 | 4.7 | 1 |
| Histamine H3 receptor CHEMBL4124 | Ki | 8.0 | 8.0 | 10.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 10800.0 | nM | Rattus norvegicus |
| F | 57.0 | % | Rattus norvegicus |
| T1/2 | 5.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 2.0 | nM | 8.7 | Binding affinity for human histamine H3 receptor | 12392739 |
| Histamine H3 receptor | Ki | = | 2.0 | nM | 8.7 | Binding affinity towards human Histamine H3 receptor using [3H]N-methyl-histamin... | 12729661 |
| Histamine H3 receptor | Ki | = | 2.0 | nM | 8.7 | Antagonist potency against human H3 receptor in GTPgamma-S-Assay | 15634025 |
| Histamine H3 receptor | Ki | = | 2.0 | nM | 8.7 | Binding affinity to human histamine H3 receptor | 21062081 |
| Histamine H3 receptor | Ki | = | 2.0 | nM | 8.7 | Inhibition of H3R (unknown origin) | 31404862 |
| Histamine H3 receptor | Kd | = | 2.042 | nM | 8.69 | Antagonist activity for human histamine H3 receptor was determined | 12392739 |
| Histamine H3 receptor | Kd | = | 4.677 | nM | 8.33 | Antagonist activity for rat histamine H3 receptor was determined | 12392739 |
| Histamine H3 receptor | Ki | = | 10.0 | nM | 8.0 | Compound was tested for its binding affinity for rat histamine H3 receptor | 12392739 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12392739 | 10.1016/s0960-894x(02)00738-2 | Histamine H3 receptor | 5 |
| 12392739 | 10.1016/s0960-894x(02)00738-2 | Rattus norvegicus | 3 |
| 12729661 | 10.1016/s0960-894x(03)00299-3 | Histamine H3 receptor | 1 |
| 15634025 | 10.1021/jm040873u | Histamine H3 receptor | 1 |
| 21062081 | 10.1021/jm100064d | Histamine H3 receptor | 1 |
| 31404862 | 10.1016/j.ejmech.2019.111569 | Histamine H3 receptor | 1 |
Data from ChEMBL 36 via Core Engine