Compound Detail
CHEMBL1256750
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Basic Information
| ChEMBL ID | CHEMBL1256750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNDGLVOYAQNQPE-UHFFFAOYSA-N |
| Parent Compound | CHEMBL23472 |
| Active Moiety | CHEMBL23472 |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
465.4
MW (Da)
4.29
ALogP
4
HBA
1
HBD
70.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.75
EC50 2 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.75 | 8.75 | 1.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.49 | 6.49 | 323.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.39 | 6.39 | 411.1 | 1 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Ki | 5.23 | 5.23 | 5914.2 | 1 |
| Opioid receptors; mu & delta CHEMBL2095149 | EC50 | 4.82 | 4.82 | 15285.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 4.76 | 4.76 | 17179.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 1.792 | nM | 8.75 | PDSP Secondary Binding target: OPRK1 - Compounds are tested at 10 uM concentrati... | - |
| Mu-type opioid receptor | Ki | = | 323.0 | nM | 6.49 | PDSP Secondary Binding target: OPRM1 - Compounds are tested at 10 uM concentrati... | - |
| Delta-type opioid receptor | Ki | = | 411.06 | nM | 6.39 | PDSP Secondary Binding target: OPRD1 - Compounds are tested at 10 uM concentrati... | - |
| Muscarinic acetylcholine receptor M5 | Ki | = | 5914.25 | nM | 5.23 | PDSP Secondary Binding target: CHRM5 - Compounds are tested at 10 uM concentrati... | - |
| Opioid receptors; mu & delta | EC50 | = | 15285.0 | nM | 4.82 | PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as... | - |
| Delta-type opioid receptor | EC50 | = | 17179.0 | nM | 4.76 | PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (... | - |
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 | Fibroblast | 10 |
| - | 10.6019/CHEMBL4689842 | U2OS | 8 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 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 | Apelin receptor | 2 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 2 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5060014 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5060014 | Aurora kinase A | 1 |
Data from ChEMBL 36 via Core Engine