Compound Detail
CHEMBL4781245
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O=C(CN1CCN(C(=O)c2cccc(Cl)c2)CC1)N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1
Basic Information
| ChEMBL ID | CHEMBL4781245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWPTVQFTXMKVDJ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
526.1
MW (Da)
3.50
ALogP
4
HBA
1
HBD
62.9
PSA (Ų)
0.51
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 4.74 | 4.74 | 18400.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 4.22 | 4.22 | 59800.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.18 | 4.18 | 66200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 18400.0 | nM | 4.74 | Inhibition of human plasma AChE using acetylthiocholine iodide as substrate prei... | 32388114 |
| SH-SY5Y | IC50 | = | 59800.0 | nM | 4.22 | Cytotoxicity against human SH-SY5Y cells assessed as reduction in cell viability... | 32388114 |
| HEK293 | IC50 | = | 66200.0 | nM | 4.18 | Cytotoxicity against human HEK293 cells assessed as reduction in cell viability ... | 32388114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32388114 | 10.1016/j.ejmech.2020.112368 | No relevant target | 1 |
| 32388114 | 10.1016/j.ejmech.2020.112368 | Acetylcholinesterase | 1 |
| 32388114 | 10.1016/j.ejmech.2020.112368 | Sodium-dependent serotonin transporter | 1 |
| 32388114 | 10.1016/j.ejmech.2020.112368 | HEK293 | 1 |
| 32388114 | 10.1016/j.ejmech.2020.112368 | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine