Compound Detail
CHEMBL5077459
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O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL5077459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMJGIWFJVDOPJF-LLWADOMFSA-K |
| Parent Compound | CHEMBL336296 |
| Active Moiety | CHEMBL336296 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
484.1
MW (Da)
-2.50
ALogP
12
HBA
7
HBD
264.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 5.42 | 5.42 | 3845.9 | 1 |
| Translocator protein CHEMBL5742 | Ki | 5.32 | 5.32 | 4781.3 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 5.06 | 5.06 | 8731.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 3845.92 | nM | 5.42 | PDSP Secondary Binding target: DRD2 - Compounds are tested at 10 uM concentratio... | - |
| Translocator protein | Ki | = | 4781.34 | nM | 5.32 | PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentratio... | - |
| D(4) dopamine receptor | Ki | = | 8731.72 | nM | 5.06 | PDSP Secondary Binding target: DRD4 - Compounds are tested at 10 uM concentratio... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5058564 | HEK-293T | 10 |
| - | 10.6019/CHEMBL5058564 | U2OS | 10 |
| - | 10.6019/CHEMBL5058564 | Fibroblast | 9 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 2 |
| - | 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 | Adhesion G-protein coupled receptor F1 | 2 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 2 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 2 |
| - | 10.6019/CHEMBL5060014 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5060014 | Cyclin-dependent kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine