Compound Detail
CHEMBL4874266
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CC(C)(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL4874266 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDZZTBAHBJUANF-AJQTZOPKSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
520.7
MW (Da)
5.99
ALogP
3
HBA
3
HBD
61.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.54 | 5.54 | 2860.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.96 | 4.96 | 10960.0 | 1 |
| GABA transporter 3 CHEMBL5205 | IC50 | 4.72 | 4.72 | 19050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human BuchE using butyrylthiocholine as substrate preincubated for... | 33838585 |
| Cholinesterase | IC50 | = | 60.0 | nM | 7.22 | Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincuba... | 33838585 |
| Acetylcholinesterase | IC50 | = | 2860.0 | nM | 5.54 | Inhibition of electric eel AChE using acetylthiocholine as substrate preincubate... | 33838585 |
| Beta-secretase 1 | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of recombinant human BACE1 expressed in baculovirus expression system... | 33838585 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 10960.0 | nM | 4.96 | Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as reduction in ... | 33838585 |
| GABA transporter 3 | IC50 | = | 19050.0 | nM | 4.72 | Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as reduction in ... | 33838585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33838585 | 10.1016/j.ejmech.2021.113397 | ADMET | 5 |
| 33838585 | 10.1016/j.ejmech.2021.113397 | Cholinesterase | 3 |
| 33838585 | 10.1016/j.ejmech.2021.113397 | Sodium- and chloride-dependent GABA transporter 1 | 2 |
| 33838585 | 10.1016/j.ejmech.2021.113397 | GABA transporter 4 | 2 |
| 33838585 | 10.1016/j.ejmech.2021.113397 | Amyloid-beta precursor protein | 1 |
| 33838585 | 10.1016/j.ejmech.2021.113397 | Acetylcholinesterase | 1 |
| 33838585 | 10.1016/j.ejmech.2021.113397 | Beta-secretase 1 | 1 |
| 33838585 | 10.1016/j.ejmech.2021.113397 | GABA transporter 3 | 1 |
| 33838585 | 10.1016/j.ejmech.2021.113397 | Cytochrome P450 3A4 | 1 |
| 33838585 | 10.1016/j.ejmech.2021.113397 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine