Compound Detail
CHEMBL5076917
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Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CC[C@H](C[C@@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1.Cl
Basic Information
| ChEMBL ID | CHEMBL5076917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIUFQWFJHXXXEQ-SWJTYIIKSA-N |
| Parent Compound | CHEMBL1253853 |
| Active Moiety | CHEMBL1253853 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
554.8
MW (Da)
1.52
ALogP
7
HBA
2
HBD
129.9
PSA (Ų)
0.47
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.39 | 8.39 | 4.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 6.51 | 6.51 | 308.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 4.034 | nM | 8.39 | PDSP Secondary Binding target: OPRK1 - Compounds are tested at 10 uM concentrati... | - |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 70.05 | nM | 7.16 | PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentra... | - |
| Sigma intracellular receptor 2 | Ki | = | 308.67 | nM | 6.51 | PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentrat... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5058564 | HEK-293T | 9 |
| - | 10.6019/CHEMBL5058564 | U2OS | 7 |
| - | 10.6019/CHEMBL5058564 | Fibroblast | 5 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 2 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 2 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 2 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 2 |
| - | 10.6019/CHEMBL5060014 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5060014 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5665443 | Uracil-DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5060014 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine