Compound Detail
CHEMBL365417
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CC1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
Basic Information
| ChEMBL ID | CHEMBL365417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYNPYHXGMWJBLV-NYAPYGRYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
415.7
MW (Da)
5.37
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.56
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.09 | 7.09 | 81.0 | 1 |
| C-8 sterol isomerase ERG2 CHEMBL3224 | Ki | 6.41 | 6.41 | 387.0 | 1 |
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase CHEMBL4931 | Ki | 6.23 | 6.23 | 583.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 81.0 | nM | 7.09 | Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H... | 16033255 |
| C-8 sterol isomerase ERG2 | Ki | = | 387.0 | nM | 6.41 | Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pe... | 16033255 |
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | Ki | = | 583.0 | nM | 6.23 | Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerev... | 16033255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16033255 | 10.1021/jm049073+ | 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | 1 |
| 16033255 | 10.1021/jm049073+ | Sigma non-opioid intracellular receptor 1 | 1 |
| 16033255 | 10.1021/jm049073+ | C-8 sterol isomerase ERG2 | 1 |
Data from ChEMBL 36 via Core Engine