Compound Detail
CHEMBL4081247
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Basic Information
| ChEMBL ID | CHEMBL4081247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNZMWUHBNUGUQY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
316.4
MW (Da)
3.16
ALogP
6
HBA
1
HBD
82.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | EC50 | 7.32 | 7.32 | 48.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | EC50 | 6.2 | 6.2 | 635.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2667 | hr | Homo sapiens |
| T1/2 | 0.4167 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | EC50 | = | 5.0 | nM | 8.3 | Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells... | 28635286 |
| 5-hydroxytryptamine receptor 2B | EC50 | = | 48.0 | nM | 7.32 | Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells... | 28635286 |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 635.0 | nM | 6.2 | Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells... | 28635286 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28635286 | 10.1021/acs.jmedchem.7b00385 | Rattus norvegicus | 7 |
| 28635286 | 10.1021/acs.jmedchem.7b00385 | ADMET | 6 |
| 28635286 | 10.1021/acs.jmedchem.7b00385 | Plasma | 3 |
| 28635286 | 10.1021/acs.jmedchem.7b00385 | 5-hydroxytryptamine receptor 2C | 2 |
| 28635286 | 10.1021/acs.jmedchem.7b00385 | 5-hydroxytryptamine receptor 2A | 2 |
| 28635286 | 10.1021/acs.jmedchem.7b00385 | 5-hydroxytryptamine receptor 2B | 2 |
| 28635286 | 10.1021/acs.jmedchem.7b00385 | No relevant target | 2 |
| 28635286 | 10.1021/acs.jmedchem.7b00385 | Liver | 1 |
| 28635286 | 10.1021/acs.jmedchem.7b00385 | Brain | 1 |
Data from ChEMBL 36 via Core Engine