Compound Detail
CHEMBL4078926
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CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)cc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL4078926 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMSSEVPFGYVOQG-RQEHDQILSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
472.9
MW (Da)
2.43
ALogP
9
HBA
3
HBD
109.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transmembrane domain-containing protein TMIGD3 CHEMBL3712907 | Ki | 6.77 | 6.77 | 169.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.4 | 6.4 | 395.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | Ki | 5.98 | 5.98 | 1040.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Ki | 5.42 | 5.42 | 3800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transmembrane domain-containing protein TMIGD3 | Ki | = | 169.0 | nM | 6.77 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr... | 28319392 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 395.0 | nM | 6.4 | Displacement of [3H]Mesulergine from human 5-HT2C receptor | 28319392 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1040.0 | nM | 5.98 | Displacement of [3H]Pentazocine from rat sigma 1 receptor | 28319392 |
| Sigma intracellular receptor 2 | Ki | = | 1900.0 | nM | 5.72 | Displacement of [3H]DTG from rat sigma 2 receptor | 28319392 |
| Muscarinic acetylcholine receptor M5 | Ki | = | 3800.0 | nM | 5.42 | Displacement of [3H]QNB from human muscarinic M5 receptor | 28319392 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28319392 | 10.1021/acs.jmedchem.7b00141 | Sodium-dependent dopamine transporter | 2 |
| 28319392 | 10.1021/acs.jmedchem.7b00141 | Transmembrane domain-containing protein TMIGD3 | 2 |
| 28319392 | 10.1021/acs.jmedchem.7b00141 | Sodium-dependent serotonin transporter | 2 |
| 28319392 | 10.1021/acs.jmedchem.7b00141 | Adenosine receptor A3 | 1 |
| 28319392 | 10.1021/acs.jmedchem.7b00141 | 5-hydroxytryptamine receptor 2C | 1 |
| 28319392 | 10.1021/acs.jmedchem.7b00141 | Muscarinic acetylcholine receptor M5 | 1 |
| 28319392 | 10.1021/acs.jmedchem.7b00141 | Sigma non-opioid intracellular receptor 1 | 1 |
| 28319392 | 10.1021/acs.jmedchem.7b00141 | Sigma intracellular receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine