Compound Detail
CHEMBL4783624
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4783624 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JREXJAZIYYZNSO-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
413.9
MW (Da)
6.02
ALogP
4
HBA
0
HBD
42.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.92
Ki 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.87 | 6.87 | 136.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 6.41 | 6.41 | 394.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.05 | 6.05 | 897.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.8 | 5.8 | 1595.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 100.0 | nM | 7.0 | Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 ... | 32882609 |
| Acetylcholinesterase | IC50 | = | 120.0 | nM | 6.92 | Inhibition of recombinant human AChE using ATCI as substrate incubated for 5 min... | 32882609 |
| Acetylcholinesterase | IC50 | = | 136.0 | nM | 6.87 | Inhibition of Electric eel AChE using ATCI as substrate incubated for 5 mins fol... | 32882609 |
| Cholinesterase | IC50 | = | 394.0 | nM | 6.41 | Inhibition of equine serum BChE using BTCI as substrate incubated for 5 mins fol... | 32882609 |
| Amine oxidase [flavin-containing] B | IC50 | = | 897.0 | nM | 6.05 | Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI cell... | 32882609 |
| Cholinesterase | IC50 | = | 1595.0 | nM | 5.8 | Inhibition of human BuChE by spectrophotometric based Ellman's method | 32882609 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32882609 | 10.1016/j.ejmech.2020.112743 | Acetylcholinesterase | 4 |
| 32882609 | 10.1016/j.ejmech.2020.112743 | Cholinesterase | 4 |
| 32882609 | 10.1016/j.ejmech.2020.112743 | Amine oxidase [flavin-containing] A | 2 |
| 32882609 | 10.1016/j.ejmech.2020.112743 | Mus musculus | 2 |
| 32882609 | 10.1016/j.ejmech.2020.112743 | Rattus norvegicus | 2 |
| 32882609 | 10.1016/j.ejmech.2020.112743 | Histamine H3 receptor | 1 |
| 32882609 | 10.1016/j.ejmech.2020.112743 | Amine oxidase [flavin-containing] B | 1 |
| 32882609 | 10.1016/j.ejmech.2020.112743 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine