Compound Detail
CHEMBL2440454
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Basic Information
| ChEMBL ID | CHEMBL2440454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAGGAAHTUXEGFG-UHFFFAOYSA-N |
| Parent Compound | CHEMBL159096 |
| Active Moiety | CHEMBL159096 |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
4.53
ALogP
5
HBA
1
HBD
87.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.3
IC50 1 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL227 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.57 | 6.57 | 269.9 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 6.26 | 6.26 | 544.7 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.2 | 5.2 | 6269.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | Ki | = | 0.5012 | nM | 9.3 | Displacement of [tyrosyl-3,5-3H]angiotensin-2 from AT1 receptor (unknown origin)... | 24113240 |
| Type-1 angiotensin II receptor | IC50 | = | 0.6063 | nM | 9.22 | GPCR PRESTO-Tango dose-response in antagonist mode with target: AGTR1 | - |
| D(3) dopamine receptor | Ki | = | 269.85 | nM | 6.57 | PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentratio... | - |
| D(4) dopamine receptor | Ki | = | 544.69 | nM | 6.26 | PDSP Secondary Binding target: DRD4 - Compounds are tested at 10 uM concentratio... | - |
| Mu-type opioid receptor | Ki | = | 6269.02 | nM | 5.2 | PDSP Secondary Binding target: OPRM1 - Compounds are tested at 10 uM concentrati... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4689842 | HEK-293T | 10 |
| - | 10.6019/CHEMBL4689842 | U2OS | 10 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 9 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 5 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 5 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 5 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 5 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| - | 10.6019/CHEMBL5665443 | Uracil-DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5060014 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5060014 | Fibroblast growth factor receptor 3 | 1 |
| - | 10.6019/CHEMBL5060014 | Aurora kinase A | 1 |
Data from ChEMBL 36 via Core Engine