Compound Detail
CHEMBL5072247
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CC[C@H]1CN2CCc3c([nH]c4cccc(O)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL5072247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIRZCWUQUBSIPF-ZZTFNPIZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
384.5
MW (Da)
3.52
ALogP
5
HBA
2
HBD
74.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.53 | 6.53 | 294.1 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.29 | 6.29 | 508.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 294.1 | nM | 6.53 | Displacement of [3H]8-OH-DAPT from human recombinant 5-HT1A receptor expressed i... | 34467758 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 508.1 | nM | 6.29 | Displacement of [3H]LSD from human recombinant 5-HT2B receptor expressed in HEK ... | 34467758 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34467758 | 10.1021/acs.jmedchem.1c00726 | 5-hydroxytryptamine receptor 2C | 1 |
| 34467758 | 10.1021/acs.jmedchem.1c00726 | 5-hydroxytryptamine receptor 2B | 1 |
| 34467758 | 10.1021/acs.jmedchem.1c00726 | 5-hydroxytryptamine receptor 2A | 1 |
| 34467758 | 10.1021/acs.jmedchem.1c00726 | 5-hydroxytryptamine receptor 7 | 1 |
| 34467758 | 10.1021/acs.jmedchem.1c00726 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine