Compound Detail
CHEMBL543113
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Basic Information
| ChEMBL ID | CHEMBL543113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOORVSGDAHWVMC-UHFFFAOYSA-N |
| Parent Compound | CHEMBL317757 |
| Active Moiety | CHEMBL317757 |
23
Targets
23
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
343.4
MW (Da)
4.70
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 20 meas. best 8.23
IC50 3 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 8.23 | 8.23 | 5.8 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 8.01 | 8.01 | 9.7 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.93 | 7.93 | 11.8 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.76 | 7.76 | 17.4 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 7.35 | 7.35 | 44.9 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.24 | 7.24 | 58.2 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 7.15 | 7.15 | 71.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.0 | 7.0 | 98.8 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.94 | 6.94 | 115.8 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 6.9 | 6.9 | 126.2 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 6.63 | 6.63 | 235.5 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 6.62 | 6.62 | 242.3 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.58 | 6.58 | 263.4 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 6.43 | 6.43 | 373.6 | 1 |
| D(1B) dopamine receptor CHEMBL1850 | Ki | 6.41 | 6.41 | 392.9 | 1 |
| Histamine H2 receptor CHEMBL1941 | Ki | 6.23 | 6.23 | 593.8 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.12 | 6.12 | 767.4 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.11 | 6.11 | 768.8 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 5.95 | 5.95 | 1128.9 | 1 |
| 5-hydroxytryptamine receptor 3A CHEMBL1899 | Ki | 5.68 | 5.68 | 2066.8 | 1 |
| CX3C chemokine receptor 1 CHEMBL4843 | IC50 | 5.48 | 5.48 | 3341.6 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | IC50 | 5.38 | 5.38 | 4175.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4689842 | HEK-293T | 345 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 344 |
| - | 10.6019/CHEMBL4689842 | U2OS | 343 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 5 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 5 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 5 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 5 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL5665443 | Uracil-DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5060014 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5060014 | Peregrin | 1 |
Data from ChEMBL 36 via Core Engine