Compound Detail
CHEMBL2030155
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CN(C)S(=O)(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL2030155 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAUKHARIAMDAGF-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
509.7
MW (Da)
4.28
ALogP
4
HBA
2
HBD
72.9
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.62
IC50 2 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide Y receptor type 2 CHEMBL4018 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 6.62 | 6.62 | 242.1 | 1 |
| Translocator protein CHEMBL5742 | Ki | 6.01 | 6.01 | 969.2 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 5.46 | 5.46 | 3496.2 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 5.28 | 5.28 | 5205.9 | 1 |
| Psychosine receptor CHEMBL3714081 | IC50 | 5.24 | 5.24 | 5795.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide Y receptor type 2 | IC50 | = | 19.0 | nM | 7.72 | Antagonist activity at neuropeptide Y receptor Y2 | 22607676 |
| Sigma intracellular receptor 2 | Ki | = | 242.1 | nM | 6.62 | PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentrat... | - |
| Translocator protein | Ki | = | 969.17 | nM | 6.01 | PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentratio... | - |
| Beta-3 adrenergic receptor | Ki | = | 3496.23 | nM | 5.46 | PDSP Secondary Binding target: ADRB3 - Compounds are tested at 10 uM concentrati... | - |
| Beta-2 adrenergic receptor | Ki | = | 5205.95 | nM | 5.28 | PDSP Secondary Binding target: ADRB2 - Compounds are tested at 10 uM concentrati... | - |
| Psychosine receptor | IC50 | = | 5795.16 | nM | 5.24 | GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5724696 | U2OS | 24 |
| - | 10.6019/CHEMBL5724696 | TERT-RPE1 | 12 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 9 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 8 |
| - | 10.6019/CHEMBL4689842 | U2OS | 6 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 5 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 5 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 5 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 5 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| - | 10.6019/CHEMBL5060014 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5060014 | Fibroblast growth factor receptor 3 | 1 |
Data from ChEMBL 36 via Core Engine