Compound Detail
CHEMBL335133
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C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)C(NC(=O)c5ccccc5)=CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
Basic Information
| ChEMBL ID | CHEMBL335133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMAOKPMWBVUQPK-IWDJEAQTSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
462.7
MW (Da)
5.70
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.62
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.6
Ki 2 meas. best 5.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | Ki | 5.67 | 5.67 | 2150.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.6 | 5.6 | 2490.0 | 1 |
| Acetylcholinesterase CHEMBL4780 | Ki | 5.52 | 5.52 | 3030.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.28 | 5.28 | 5248.1 | 1 |
| Acetylcholinesterase CHEMBL4780 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| Anti-estrogen binding site (AEBS) CHEMBL612409 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 2150.0 | nM | 5.67 | In vitro binding affinity was determined against butyrylcholinesterase from torp... | 14584959 |
| Cholinesterase | IC50 | = | 2490.0 | nM | 5.6 | In vitro anticholinesterase activity against butyrylcholinesterase from torpedo ... | 14584959 |
| Acetylcholinesterase | Ki | = | 3030.0 | nM | 5.52 | In vitro binding affinity was determined against acetylcholinesterase from torpe... | 14584959 |
| Acetylcholinesterase | IC50 | = | 5200.0 | nM | 5.28 | In vitro anticholinesterase activity was determined against acetylcholinesterase... | 14584959 |
| Acetylcholinesterase | IC50 | = | 5248.07 | nM | 5.28 | Compound was tested for the in silico inhibition of acetylcholinesterase | 14643329 |
| Anti-estrogen binding site (AEBS) | IC50 | = | 8000.0 | nM | 5.1 | Displacement of [3H]tamoxifen from antiestrogen binding site in Sprague-Dawley r... | 9784163 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14584959 | 10.1021/jm0309194 | Acetylcholinesterase | 2 |
| 14584959 | 10.1021/jm0309194 | Cholinesterase | 2 |
| 14643329 | 10.1016/j.bmcl.2003.09.034 | Acetylcholinesterase | 1 |
| 9784163 | 10.1021/np980162x | Anti-estrogen binding site (AEBS) | 1 |
| 9784163 | 10.1021/np980162x | Ishikawa | 1 |
Data from ChEMBL 36 via Core Engine