Compound Detail
CHEMBL4747044
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Basic Information
| ChEMBL ID | CHEMBL4747044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGORWQONHHRXPZ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
428.0
MW (Da)
6.41
ALogP
4
HBA
0
HBD
42.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.57
Ki 1 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 6.62 | 6.62 | 238.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 6.26 | 6.26 | 545.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.86 | 5.86 | 1387.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 238.0 | nM | 6.62 | Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 ... | 32882609 |
| Acetylcholinesterase | IC50 | = | 270.0 | nM | 6.57 | Inhibition of Electric eel AChE using ATCI as substrate incubated for 5 mins fol... | 32882609 |
| Cholinesterase | IC50 | = | 545.0 | nM | 6.26 | Inhibition of equine serum BChE using BTCI as substrate incubated for 5 mins fol... | 32882609 |
| Amine oxidase [flavin-containing] B | IC50 | = | 1387.0 | nM | 5.86 | Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI cell... | 32882609 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32882609 | 10.1016/j.ejmech.2020.112743 | Amine oxidase [flavin-containing] A | 2 |
| 32882609 | 10.1016/j.ejmech.2020.112743 | Histamine H3 receptor | 1 |
| 32882609 | 10.1016/j.ejmech.2020.112743 | Acetylcholinesterase | 1 |
| 32882609 | 10.1016/j.ejmech.2020.112743 | Cholinesterase | 1 |
| 32882609 | 10.1016/j.ejmech.2020.112743 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine