Compound Detail
CHEMBL129306
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Basic Information
| ChEMBL ID | CHEMBL129306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZHWKCSDZSJHKE-UHFFFAOYSA-N |
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
332.5
MW (Da)
2.90
ALogP
4
HBA
1
HBD
35.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.23
IC50 2 meas. best 9.14
Kd 1 meas. best 9.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Kd | 9.64 | 9.64 | 0.2 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 9.23 | 9.1633 | 0.6 | 3 |
| Histamine H3 receptor CHEMBL264 | IC50 | 9.14 | 9.14 | 0.7 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Kd | = | 0.2291 | nM | 9.64 | Histamine-induced inhibition of forskolin- stimulated cAMP accumulation in SK-N-... | 12930154 |
| Histamine H3 receptor | Ki | = | 0.5888 | nM | 9.23 | Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 ... | 24745967 |
| Histamine H3 receptor | IC50 | = | 0.72 | nM | 9.14 | Inhibition of histamine H3 receptor | 18249544 |
| Histamine H3 receptor | Ki | = | 0.7413 | nM | 9.13 | In vitro binding affinity for human Histamine H3 receptor by displacing N-[3H]-m... | 12930154 |
| Histamine H3 receptor | Ki | = | 0.7413 | nM | 9.13 | Binding affinity to human histamine H3 receptor | 24745967 |
| Acetylcholinesterase | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of AChE | 18249544 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12930154 | 10.1021/jm030185v | Histamine H3 receptor | 2 |
| 24745967 | 10.1016/j.bmcl.2014.03.098 | Histamine H3 receptor | 2 |
| 18249544 | 10.1016/j.bmc.2007.12.048 | Histamine H3 receptor | 1 |
| 18249544 | 10.1016/j.bmc.2007.12.048 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine