Compound Detail
CHEMBL201132
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Basic Information
| ChEMBL ID | CHEMBL201132 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTWCUBZMEYKYQE-LURJTMIESA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
317.1
MW (Da)
1.69
ALogP
4
HBA
2
HBD
64.1
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.32
EC50 1 meas. best 6.69
IC50 1 meas. best 8.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL322 | IC50 | 8.78 | 8.78 | 1.7 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 8.32 | 8.32 | 4.8 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | EC50 | 6.69 | 6.69 | 204.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | IC50 | = | 1.68 | nM | 8.78 | Inhibition of [125I]DOI binding to 5HT2A receptor in rat cerebral cortex | 16392816 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 4.8 | nM | 8.32 | Displacement of [125I]DOI from cloned human 5HT2C receptor expressed in CHO cell... | 16392816 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 6.0 | nM | 8.22 | Displacement of [125I]DOI from cloned human 5HT2B receptor expressed in CHO cell... | 16392816 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 21.0 | nM | 7.68 | Displacement of [125I]DOI from cloned human 5HT2A receptor expressed in CHO cell... | 16392816 |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 204.0 | nM | 6.69 | Activity against 5HT2A mediated intracellular calcium mobilization by FLIPR in r... | 16392816 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16392816 | 10.1021/jm050663x | MDCK | 6 |
| 16392816 | 10.1021/jm050663x | 5-hydroxytryptamine receptor 2A | 4 |
| 16392816 | 10.1021/jm050663x | 5-hydroxytryptamine receptor 2B | 1 |
| 16392816 | 10.1021/jm050663x | 5-hydroxytryptamine receptor 2C | 1 |
| 16392816 | 10.1021/jm050663x | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine