Compound Detail
CHEMBL2297871
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Basic Information
| ChEMBL ID | CHEMBL2297871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEURKKDLGWDNKE-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
287.4
MW (Da)
3.53
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.8
IC50 1 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 8.8 | 8.24 | 1.6 | 3 |
| Histamine H3 receptor CHEMBL4124 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.41 | 5.41 | 3884.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 1.6 | nM | 8.8 | Displacement of [125I]iodoproxyfan from human H3R expressed in CHOK1 cell membra... | 29477889 |
| Histamine H3 receptor | Ki | = | 4.0 | nM | 8.4 | Binding affinity to Rattus norvegicus (rat) H3 receptor | 23807824 |
| Histamine H3 receptor | Ki | = | 11.0 | nM | 7.96 | Displacement of [3H]-N-alpha-methylhistamine from human H3R expressed in HEK293 ... | 29477889 |
| Histamine H3 receptor | Ki | = | 11.0 | nM | 7.96 | Displacement of [3H] N-alpha methylhistamine from human recombinant histamine H3... | 34107215 |
| Amine oxidase [flavin-containing] B | IC50 | = | 3884.0 | nM | 5.41 | Inhibition of human MAO-B expressed in baculovirus infected insect cell membrane... | 29477889 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29477889 | 10.1016/j.ejmech.2018.02.015 | Histamine H3 receptor | 2 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Adenosine receptor A1 | 2 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Adenosine receptor A2a | 2 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Adenosine receptor A2b | 2 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Adenosine receptor A3 | 2 |
| 23807824 | 10.1007/s00044-012-0372-8 | Histamine H3 receptor | 1 |
| 29477889 | 10.1016/j.ejmech.2018.02.015 | Amine oxidase [flavin-containing] A | 1 |
| 29477889 | 10.1016/j.ejmech.2018.02.015 | Amine oxidase [flavin-containing] B | 1 |
| 29477889 | 10.1016/j.ejmech.2018.02.015 | Unchecked | 1 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Histamine H3 receptor | 1 |
Data from ChEMBL 36 via Core Engine