Compound Detail
CHEMBL4552051
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Basic Information
| ChEMBL ID | CHEMBL4552051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMVIQDVJIXWGIQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
504.7
MW (Da)
5.97
ALogP
6
HBA
0
HBD
55.1
PSA (Ų)
0.30
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3198 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Histamine H3 receptor CHEMBL264 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| Cholinesterase CHEMBL2528 | IC50 | 5.6 | 5.6 | 2490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 200.0 | nM | 6.7 | Inhibition of mouse brain AChE using acetylthiocholine iodide as substrate measu... | 30822710 |
| Histamine H3 receptor | IC50 | = | 410.0 | nM | 6.39 | Inhibition of human H3R expressed in methylhistamine-induced human H3-bla U2OS c... | 30822710 |
| Cholinesterase | IC50 | = | 2490.0 | nM | 5.6 | 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 | Acetylcholinesterase | 2 |
| 30822710 | 10.1016/j.ejmech.2019.02.053 | Histamine H3 receptor | 2 |
| 30822710 | 10.1016/j.ejmech.2019.02.053 | Cholinesterase | 2 |
| 30822710 | 10.1016/j.ejmech.2019.02.053 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine