Compound Detail
CHEMBL4293814
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Basic Information
| ChEMBL ID | CHEMBL4293814 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNOWHDNGRNBDQJ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
346.5
MW (Da)
4.43
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.27
Ki 1 meas. best 9.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 9.47 | 9.47 | 0.3 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.27 | 4.27 | 53700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.34 | nM | 9.47 | Binding affinity to human D3 receptor expressed in CHO cells assessed as inhibit... | 36542960 |
| Cholinesterase | IC50 | = | 53700.0 | nM | 4.27 | Inhibition of equine BChE using acetylthiocholine chloride as substrate preincub... | 36542960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36542960 | 10.1016/j.bmc.2022.117132 | Acetylcholinesterase | 2 |
| 36542960 | 10.1016/j.bmc.2022.117132 | Cholinesterase | 2 |
| 36542960 | 10.1016/j.bmc.2022.117132 | Histamine H3 receptor | 2 |
| 36542960 | 10.1016/j.bmc.2022.117132 | D(3) dopamine receptor | 2 |
| 30293797 | 10.1016/j.bmc.2018.09.033 | Sodium-dependent noradrenaline transporter | 1 |
| 30293797 | 10.1016/j.bmc.2018.09.033 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine