Compound Detail
CHEMBL365141
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CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
Basic Information
| ChEMBL ID | CHEMBL365141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMZCCFMMPHJWQY-BKWLFHPQSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
387.6
MW (Da)
5.25
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.58
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.7
IC50 2 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-8 sterol isomerase ERG2 CHEMBL3224 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase CHEMBL4931 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 5.94 | 5.94 | 1150.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-8 sterol isomerase ERG2 | Ki | = | 0.2 | nM | 9.7 | Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pe... | 16033255 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1.0 | nM | 9.0 | Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H... | 16033255 |
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | Ki | = | 2.0 | nM | 8.7 | Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerev... | 16033255 |
| SARS-CoV-2 | IC50 | = | 1150.0 | nM | 5.94 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
| SARS-CoV-2 | IC50 | = | 1150.0 | nM | 5.94 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| - | 10.6019/CHEMBL4495565 | Vero C1008 | 2 |
| - | 10.6019/CHEMBL4495565 | ADMET | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 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 |
| 26789657 | 10.1021/acs.jmedchem.5b01696 | N2a | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 36916802 | 10.1021/acs.jmedchem.2c01025 | Oxysterol-binding protein 1 | 1 |
| 36916802 | 10.1021/acs.jmedchem.2c01025 | Oxysterol-binding protein 2 | 1 |
Data from ChEMBL 36 via Core Engine