Compound Detail
CHEMBL4750757
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Basic Information
| ChEMBL ID | CHEMBL4750757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGVLSOWJSUUYDE-RSAXXLAASA-N |
| Parent Compound | CHEMBL71294 |
| Active Moiety | CHEMBL71294 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
355.3
MW (Da)
4.01
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.23 | 9.23 | 0.6 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.93 | 7.93 | 11.7 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 7.43 | 7.43 | 37.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 5.69 | 5.69 | 2029.8 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.31 | 5.31 | 4855.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.5913 | nM | 9.23 | PDSP Secondary Binding target: OPRK1 - Compounds are tested at 10 uM concentrati... | - |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 11.69 | nM | 7.93 | PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentra... | - |
| Sigma intracellular receptor 2 | Ki | = | 37.03 | nM | 7.43 | PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentrat... | - |
| D(4) dopamine receptor | Ki | = | 2029.79 | nM | 5.69 | PDSP Secondary Binding target: DRD4 - Compounds are tested at 10 uM concentratio... | - |
| Sodium-dependent dopamine transporter | Ki | = | 4855.11 | nM | 5.31 | PDSP Secondary Binding target: SLC6A3 - Compounds are tested at 10 uM concentrat... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4689842 | HEK-293T | 9 |
| - | 10.6019/CHEMBL4689842 | U2OS | 8 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 2 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 2 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 2 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 2 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 2 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 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