Compound Detail
CHEMBL363703
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C[C@H]1CCC2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1
Basic Information
| ChEMBL ID | CHEMBL363703 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVKYZPBMZPJNAJ-GIKFHOORSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
397.6
MW (Da)
5.66
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.53
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.13 | 7.13 | 74.0 | 1 |
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase CHEMBL4931 | Ki | 6.36 | 6.36 | 441.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 74.0 | nM | 7.13 | Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H... | 16033255 |
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | Ki | = | 441.0 | nM | 6.36 | 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