Compound Detail
CHEMBL484946
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Basic Information
| ChEMBL ID | CHEMBL484946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCORHUWUZKGEHY-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
12
PK Parameters
9
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
4.40
ALogP
5
HBA
0
HBD
47.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.77
IC50 1 meas. best 9.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | IC50 | 9.57 | 9.57 | 0.3 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| Histamine H3 receptor CHEMBL4124 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Histamine H3 receptor CHEMBL3263 | Ki | 8.41 | 8.41 | 3.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 940.22 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 32.28 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 32.28 | ng.hr.mL-1 | Macaca mulatta |
| CL | 25.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 17.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 17.0 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 560.0 | nM | Rattus norvegicus |
| Cmax | 1100.0 | nM | Canis lupus familiaris |
| Cmax | 20.0 | nM | Macaca mulatta |
| F | 40.0 | % | Rattus norvegicus |
| F | 76.0 | % | Canis lupus familiaris |
| F | 1.0 | % | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | IC50 | = | 0.27 | nM | 9.57 | Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 ce... | 18841880 |
| Histamine H3 receptor | Ki | = | 1.7 | nM | 8.77 | Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 ... | 18841880 |
| Histamine H3 receptor | Ki | = | 1.8 | nM | 8.74 | Displacement of [3H]N-alpha-methylhistamine from rat recombinant histamine H3 re... | 18841880 |
| Histamine H3 receptor | Ki | = | 3.9 | nM | 8.41 | Displacement of [3H]N-alpha-methylhistamine from mouse recombinant histamine H3 ... | 18841880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18841880 | 10.1021/jm800569w | Rattus norvegicus | 5 |
| 18841880 | 10.1021/jm800569w | Histamine H3 receptor | 4 |
| 18841880 | 10.1021/jm800569w | Canis familiaris | 4 |
| 18841880 | 10.1021/jm800569w | Rhesus monkey | 4 |
| 18841880 | 10.1021/jm800569w | ADMET | 2 |
| 18841880 | 10.1021/jm800569w | LLC-PK1 | 2 |
| 18841880 | 10.1021/jm800569w | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 18841880 | 10.1021/jm800569w | Brain | 1 |
| 18841880 | 10.1021/jm800569w | Cerebrospinal fluid | 1 |
Data from ChEMBL 36 via Core Engine