Compound Detail
CHEMBL3919795
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Basic Information
| ChEMBL ID | CHEMBL3919795 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IAJGHVPYWZBQQT-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
278.4
MW (Da)
3.00
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.8
Ki 3 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 9.2 | 9.2 | 0.6 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | EC50 | 8.8 | 8.8 | 1.6 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 7.4 | 7.4 | 39.8 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | EC50 | 6.9 | 6.9 | 125.9 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | EC50 | 5.6 | 5.6 | 2511.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | Ki | = | 0.631 | nM | 9.2 | Displacement of [125I]DOI from recombinant human 5-HT2C receptor expressed in HE... | 27864071 |
| 5-hydroxytryptamine receptor 2C | EC50 | = | 1.585 | nM | 8.8 | Agonist activity at unedited 5-HT2C receptor (unknown origin) expressed in HEK29... | 27864071 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 1.585 | nM | 8.8 | Displacement of [125I]DOI from recombinant human 5-HT2A receptor expressed in HE... | 27864071 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 39.81 | nM | 7.4 | Displacement of [125I]DOI from recombinant human 5-HT2B receptor expressed in HE... | 27864071 |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 125.89 | nM | 6.9 | Agonist activity at 5-HT2A receptor (unknown origin) expressed in HEK293 cells a... | 27864071 |
| 5-hydroxytryptamine receptor 2B | EC50 | = | 2511.89 | nM | 5.6 | Agonist activity at 5-HT2B receptor (unknown origin) expressed in HEK293 cells a... | 27864071 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27864071 | 10.1016/j.bmcl.2016.11.016 | 5-hydroxytryptamine receptor 2C | 3 |
| 27864071 | 10.1016/j.bmcl.2016.11.016 | 5-hydroxytryptamine receptor 2B | 3 |
| 27864071 | 10.1016/j.bmcl.2016.11.016 | 5-hydroxytryptamine receptor 2A | 3 |
Data from ChEMBL 36 via Core Engine