Compound Detail
CHEMBL1783889
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Basic Information
| ChEMBL ID | CHEMBL1783889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSNALXIKDKGHLJ-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
11
PK Parameters
20
Publications
0
Known Names
Molecular Properties
329.5
MW (Da)
2.84
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.1
Kd 2 meas. best 9.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Kd | 9.62 | 9.62 | 0.2 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 9.1 | 8.995 | 0.8 | 2 |
| Histamine H3 receptor CHEMBL4124 | Kd | 8.74 | 8.74 | 1.8 | 1 |
| Histamine H3 receptor CHEMBL4124 | Ki | 8.3 | 8.3 | 5.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.58 | L/hr | Rattus norvegicus |
| CL | 1.1 | L/hr | Rattus norvegicus |
| CL | 26.1 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 54.0 | % | Rattus norvegicus |
| F | 52.0 | % | Rattus norvegicus |
| T1/2 | 13.8 | hr | Rattus norvegicus |
| T1/2 | 33.6 | hr | Rattus norvegicus |
| T1/2 | 20.0 | hr | Rattus norvegicus |
| Tmax | 1.7 | hr | Rattus norvegicus |
| Vz | 10.6 | l | Rattus norvegicus |
| Vz | 41.1 | l | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Kd | = | 0.2399 | nM | 9.62 | Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells as... | 19577344 |
| Histamine H3 receptor | Ki | = | 0.8 | nM | 9.1 | Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor exp... | 19577344 |
| Histamine H3 receptor | Ki | = | 1.3 | nM | 8.89 | Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed... | 25893048 |
| Histamine H3 receptor | Kd | = | 1.82 | nM | 8.74 | Antagonist activity at histamine H3 receptor in rat cortical hemispheres assesse... | 19577344 |
| Histamine H3 receptor | Ki | = | 5.0 | nM | 8.3 | Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat co... | 19577344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19577344 | 10.1016/j.ejmech.2009.06.007 | Rattus norvegicus | 9 |
| 25893048 | 10.1021/ml5005156 | Unchecked | 7 |
| 25893048 | 10.1021/ml5005156 | Rattus norvegicus | 5 |
| 19577344 | 10.1016/j.ejmech.2009.06.007 | Histamine H3 receptor | 4 |
| 25893048 | 10.1021/ml5005156 | Liver microsome | 2 |
| 25893048 | 10.1021/ml5005156 | Caco-2 | 2 |
| 25893048 | 10.1021/ml5005156 | Sodium-dependent dopamine transporter | 1 |
| 25893048 | 10.1021/ml5005156 | Endothelin-1 receptor | 1 |
| 25893048 | 10.1021/ml5005156 | D(1A) dopamine receptor | 1 |
| 25893048 | 10.1021/ml5005156 | Cholecystokinin receptor type A | 1 |
| 25893048 | 10.1021/ml5005156 | B2 bradykinin receptor | 1 |
| 25893048 | 10.1021/ml5005156 | Type-1 angiotensin II receptor | 1 |
| 25893048 | 10.1021/ml5005156 | Beta-1 adrenergic receptor | 1 |
| 25893048 | 10.1021/ml5005156 | Adrenergic receptor alpha-2 | 1 |
| 25893048 | 10.1021/ml5005156 | Adrenergic receptor alpha-1 | 1 |
| 25893048 | 10.1021/ml5005156 | Adenosine receptor A3 | 1 |
| 25893048 | 10.1021/ml5005156 | Adenosine receptor A2a | 1 |
| 25893048 | 10.1021/ml5005156 | Adenosine receptor A1 | 1 |
| 25893048 | 10.1021/ml5005156 | Brain | 1 |
| 25893048 | 10.1021/ml5005156 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine