Compound Detail
CHEMBL206845
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Basic Information
| ChEMBL ID | CHEMBL206845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCGIBRPJFAKJEZ-MWLCHTKSSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
203.3
MW (Da)
1.11
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.57
IC50 1 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 7.11 | 7.11 | 77.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.87 | 6.87 | 136.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | Ki | = | 2.7 | nM | 8.57 | Displacement of [3H]5HT from human recombinant 5HT2C receptor expressed in CHO c... | 16361098 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 77.0 | nM | 7.11 | Displacement of [3H]5HT from human recombinant 5HT2B receptor expressed in CHO c... | 16361098 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 136.0 | nM | 6.87 | Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO... | 16361098 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of hERG potassium channel expressed in CHO cells by whole cell patch ... | 16361098 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16361098 | 10.1016/j.bmcl.2005.11.083 | 5-hydroxytryptamine receptor 2C | 2 |
| 16361098 | 10.1016/j.bmcl.2005.11.083 | 5-hydroxytryptamine receptor 2A | 1 |
| 16361098 | 10.1016/j.bmcl.2005.11.083 | 5-hydroxytryptamine receptor 2B | 1 |
| 16361098 | 10.1016/j.bmcl.2005.11.083 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 16361098 | 10.1016/j.bmcl.2005.11.083 | Phospholipidosis | 1 |
| 22122484 | 10.1021/jm201082a | ADMET | 1 |
Data from ChEMBL 36 via Core Engine