Compound Detail
CHEMBL391196
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Basic Information
| ChEMBL ID | CHEMBL391196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVNVBZLTIQWYEK-KBUNVGBDSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
314.2
MW (Da)
1.70
ALogP
4
HBA
2
HBD
64.7
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.56
IC50 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL322 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| No relevant target CHEMBL2362975 | EC50 | 8.56 | 8.56 | 2.7 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL323 | EC50 | 8.21 | 8.21 | 6.2 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | EC50 | 7.49 | 7.49 | 32.7 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL324 | EC50 | 7.41 | 7.41 | 39.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | IC50 | = | 0.7 | nM | 9.15 | Displacement of [125I]DOI from 5HT2A receptor in rat cerebral cortex | 17419053 |
| No relevant target | EC50 | = | 2.72 | nM | 8.56 | Distribution coefficient, log D at pH 7.4 | 17419053 |
| 5-hydroxytryptamine receptor 2B | EC50 | = | 6.2 | nM | 8.21 | Agonist activity at 5HT2B receptor in rat stomach fundus assessed as intracellul... | 17419053 |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 32.7 | nM | 7.49 | Agonist activity at 5HT2A receptor in rat A7r5 cells assessed as intracellular c... | 17419053 |
| 5-hydroxytryptamine receptor 2C | EC50 | = | 39.0 | nM | 7.41 | Agonist activity at 5HT2C receptor expressed in rat SR3T3 cells assessed as intr... | 17419053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17419053 | 10.1016/j.bmcl.2007.03.073 | 5-hydroxytryptamine receptor 2A | 3 |
| 17419053 | 10.1016/j.bmcl.2007.03.073 | 5-hydroxytryptamine receptor 2C | 2 |
| 17419053 | 10.1016/j.bmcl.2007.03.073 | Cynomolgus monkey | 1 |
| 17419053 | 10.1016/j.bmcl.2007.03.073 | No relevant target | 1 |
| 17419053 | 10.1016/j.bmcl.2007.03.073 | 5-hydroxytryptamine receptor 2B | 1 |
Data from ChEMBL 36 via Core Engine