Compound Detail
CHEMBL3288094
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C=C(C=O)[C@@H]1CC[C@]2(C)C(=O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3288094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEXSLIJXRWANOX-BIPUANEUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
452.7
MW (Da)
6.59
ALogP
3
HBA
0
HBD
51.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 4.67 | 4.67 | 21500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 21500.0 | nM | 4.67 | Inhibition of BChE in horse serum using butyrylthiocholine iodide as substrate a... | 24835788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24835788 | 10.1016/j.bmc.2014.04.050 | Acetylcholinesterase | 2 |
| 24835788 | 10.1016/j.bmc.2014.04.050 | Cholinesterase | 2 |
| 24835788 | 10.1016/j.bmc.2014.04.050 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine