Compound Detail
CHEMBL180465
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COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NS(C)(=O)=O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL180465 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXODIUKWAVUFGF-INIZCTEOSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
539.6
MW (Da)
2.98
ALogP
8
HBA
1
HBD
132.9
PSA (Ų)
0.44
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Unchecked CHEMBL612545 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 6.55 | 6.55 | 280.1 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.25 | 6.25 | 558.6 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 6.04 | 6.04 | 905.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 5.93 | 5.93 | 1160.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.4 | nM | 9.4 | Binding affinity for cannabinoid receptor 2 was determined by using [35S]GTP-gam... | 15664857 |
| Cannabinoid receptor 2 | Ki | = | 0.4 | nM | 9.4 | Inhibition constant against Cannabinoid receptor 2 | 16115769 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 280.06 | nM | 6.55 | PDSP Secondary Binding target: HTR6 - Compounds are tested at 10 uM concentratio... | - |
| D(3) dopamine receptor | Ki | = | 558.6 | nM | 6.25 | PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentratio... | - |
| Cannabinoid receptor 1 | Ki | = | 905.0 | nM | 6.04 | Binding affinity for cannabinoid receptor 1 | 15664857 |
| D(4) dopamine receptor | Ki | = | 1160.25 | nM | 5.93 | PDSP Secondary Binding target: DRD4 - Compounds are tested at 10 uM concentratio... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5724696 | U2OS | 24 |
| - | 10.6019/CHEMBL5724696 | TERT-RPE1 | 12 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 10 |
| - | 10.6019/CHEMBL4689842 | U2OS | 8 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 7 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 2 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 2 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 2 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| - | 10.6019/CHEMBL5060014 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5060014 | Peregrin | 1 |
Data from ChEMBL 36 via Core Engine