Compound Detail
CHEMBL4586884
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Basic Information
| ChEMBL ID | CHEMBL4586884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKWBRFHBJPNBMM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
4.80
ALogP
6
HBA
0
HBD
55.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3198 | IC50 | 6.15 | 6.15 | 710.0 | 1 |
| Histamine H3 receptor CHEMBL264 | IC50 | 5.68 | 5.68 | 2070.0 | 1 |
| Cholinesterase CHEMBL2528 | IC50 | 5.34 | 5.34 | 4550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 710.0 | nM | 6.15 | Inhibition of mouse brain AChE using acetylthiocholine iodide as substrate measu... | 30822710 |
| Histamine H3 receptor | IC50 | = | 2070.0 | nM | 5.68 | Inhibition of human H3R expressed in methylhistamine-induced human H3-bla U2OS c... | 30822710 |
| Cholinesterase | IC50 | = | 4550.0 | nM | 5.34 | Inhibition of mouse plasma BuChE using S-butyrylacetylthiocholine iodide as subs... | 30822710 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30822710 | 10.1016/j.ejmech.2019.02.053 | Histamine H3 receptor | 1 |
| 30822710 | 10.1016/j.ejmech.2019.02.053 | Acetylcholinesterase | 1 |
| 30822710 | 10.1016/j.ejmech.2019.02.053 | No relevant target | 1 |
| 30822710 | 10.1016/j.ejmech.2019.02.053 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine