Compound Detail
CHEMBL342394
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CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1
Basic Information
| ChEMBL ID | CHEMBL342394 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTNBSFMIFOLVCM-MCTVSQGJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
359.6
MW (Da)
5.53
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.61
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Anti-estrogen binding site (AEBS) CHEMBL612409 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.37 | 4.37 | 42657.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Anti-estrogen binding site (AEBS) | IC50 | = | 400.0 | nM | 6.4 | Displacement of [3H]tamoxifen from antiestrogen binding site in Sprague-Dawley r... | 9784163 |
| Acetylcholinesterase | IC50 | = | 42657.95 | nM | 4.37 | Compound was tested for the in silico inhibition of acetylcholinesterase | 14643329 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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