Compound Detail
CHEMBL4554976
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Basic Information
| ChEMBL ID | CHEMBL4554976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDZPHFZHBMTHPJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
381.5
MW (Da)
4.58
ALogP
5
HBA
0
HBD
51.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| Acetylcholinesterase CHEMBL3198 | IC50 | 5.02 | 5.02 | 9470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | IC50 | = | 430.0 | nM | 6.37 | Inhibition of human H3R expressed in methylhistamine-induced human H3-bla U2OS c... | 30822710 |
| Acetylcholinesterase | IC50 | = | 9470.0 | nM | 5.02 | Inhibition of mouse brain AChE using acetylthiocholine iodide as substrate measu... | 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 | Cholinesterase | 1 |
| 30822710 | 10.1016/j.ejmech.2019.02.053 | Acetylcholinesterase | 1 |
| 30822710 | 10.1016/j.ejmech.2019.02.053 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine