Compound Detail
CHEMBL435673
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CC1=CC2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCCCCCCN(C)CC(=O)N1CCC[C@@H]2C3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
Basic Information
| ChEMBL ID | CHEMBL435673 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQEWZHDLLCHICK-GXNXFTQKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
765.1
MW (Da)
5.88
ALogP
6
HBA
2
HBD
112.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3199 | IC50 | 7.29 | 7.29 | 50.8 | 1 |
| Butyrylcholinesterase CHEMBL3403 | IC50 | 4.18 | 4.18 | 65400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 50.8 | nM | 7.29 | Inhibitory concentration against acetylcholinesterase of rat cortex homogenate | 15689148 |
| Butyrylcholinesterase | IC50 | = | 65400.0 | nM | 4.18 | Inhibitory concentration against butyrylcholinesterase of rat serum | 15689148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15689148 | 10.1021/jm0496178 | Acetylcholinesterase | 1 |
| 15689148 | 10.1021/jm0496178 | Butyrylcholinesterase | 1 |
| 15689148 | 10.1021/jm0496178 | Acetylcholinesterase and butyrylcholinesterase (AChE and BChE) | 1 |
Data from ChEMBL 36 via Core Engine