Compound Detail
CHEMBL4205374
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
COc1ccc(Cn2cc(C(=O)NCCNc3c4c(nc5ccccc35)CCCC4)c(=O)c3ccccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL4205374 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARPJWCQYPTWXJZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
5.33
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.23 | 7.23 | 58.9 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.73 | 6.73 | 187.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | IC50 | 6.18 | 6.18 | 658.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.84 | 5.84 | 1440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 58.9 | nM | 7.23 | Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate... | 29533874 |
| Acetylcholinesterase | IC50 | = | 187.0 | nM | 6.73 | Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate... | 29533874 |
| Muscarinic acetylcholine receptor M1 | IC50 | = | 658.0 | nM | 6.18 | Antagonist activity at human M1 mAChR expressed in CHO cells assessed as inhibit... | 29533874 |
| HepG2 | IC50 | = | 1440.0 | nM | 5.84 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... | 29533874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29533874 | 10.1016/j.ejmech.2018.02.083 | No relevant target | 2 |
| 29533874 | 10.1016/j.ejmech.2018.02.083 | Cholinesterase | 1 |
| 29533874 | 10.1016/j.ejmech.2018.02.083 | Unchecked | 1 |
| 29533874 | 10.1016/j.ejmech.2018.02.083 | Acetylcholinesterase | 1 |
| 29533874 | 10.1016/j.ejmech.2018.02.083 | Muscarinic acetylcholine receptor M1 | 1 |
| 29533874 | 10.1016/j.ejmech.2018.02.083 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine