Compound Detail
CHEMBL2391908
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Basic Information
| ChEMBL ID | CHEMBL2391908 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQCFHOVIXCJPLE-LINSIKMZSA-N |
| Parent Compound | CHEMBL1213187 |
| Active Moiety | CHEMBL1213187 |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
408.3
MW (Da)
4.86
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.54
IC50 1 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-aminobutyric acid type B receptor subunit 1 CHEMBL2064 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Gamma-aminobutyric acid type B receptor subunit 1 CHEMBL2064 | IC50 | 8.19 | 8.19 | 6.4 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.28 | 6.28 | 520.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.96 | 5.96 | 1110.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.89 | 5.89 | 1280.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-aminobutyric acid type B receptor subunit 1 | Ki | = | 2.9 | nM | 8.54 | Displacement of [3H]CGP54626 from human recombinant GABAB1A receptor expressed i... | 23403082 |
| Gamma-aminobutyric acid type B receptor subunit 1 | IC50 | = | 6.4 | nM | 8.19 | Displacement of [3H]CGP54626 from human recombinant GABAB1A receptor expressed i... | 23403082 |
| Sodium-dependent dopamine transporter | Ki | = | 520.2 | nM | 6.28 | PDSP Secondary Binding target: SLC6A3 - Compounds are tested at 10 uM concentrat... | - |
| Kappa-type opioid receptor | Ki | = | 1110.2 | nM | 5.96 | PDSP Secondary Binding target: OPRK1 - Compounds are tested at 10 uM concentrati... | - |
| Mu-type opioid receptor | Ki | = | 1280.71 | nM | 5.89 | 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 | 9 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 7 |
| 23403082 | 10.1016/j.bmcl.2013.01.025 | Gamma-aminobutyric acid type B receptor subunit 1 | 3 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 2 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 2 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 2 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 2 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 2 |
| 25050158 | 10.1021/ml500162z | GABA-B receptor | 2 |
| - | 10.6019/CHEMBL5442219 | Translocator protein | 1 |
Data from ChEMBL 36 via Core Engine