Compound Detail
CHEMBL4445099
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CC(=O)N[C@@H](CCCCn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4445099 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBJDTELTAIBIJL-MHZLTWQESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
502.7
MW (Da)
3.65
ALogP
6
HBA
2
HBD
92.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.99 | 5.99 | 1020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 1020.0 | nM | 5.99 | Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substra... | 30765302 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30765302 | 10.1016/j.bmc.2018.12.030 | SH-SY5Y | 4 |
| 30765302 | 10.1016/j.bmc.2018.12.030 | Cholinesterase | 2 |
| 30765302 | 10.1016/j.bmc.2018.12.030 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine