Compound Detail
CHEMBL4215217
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COc1ccc(Cn2cc(C(=O)NCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c(=O)c3ccccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL4215217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTAVPFOKFGJGTE-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
567.1
MW (Da)
5.98
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.13 | 7.13 | 74.5 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.08 | 7.08 | 83.3 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.46 | 5.46 | 3480.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | IC50 | 5.37 | 5.37 | 4230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 74.5 | nM | 7.13 | Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate... | 29533874 |
| Cholinesterase | IC50 | = | 83.3 | nM | 7.08 | Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate... | 29533874 |
| HepG2 | IC50 | = | 3480.0 | nM | 5.46 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... | 29533874 |
| Muscarinic acetylcholine receptor M1 | IC50 | = | 4230.0 | nM | 5.37 | Antagonist activity at human M1 mAChR expressed in CHO cells assessed as inhibit... | 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