Compound Detail
CHEMBL30336
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Basic Information
| ChEMBL ID | CHEMBL30336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGTASENVNYJZBK-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
225.3
MW (Da)
1.60
ALogP
4
HBA
1
HBD
53.7
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 5.6
Ki 2 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin (5-HT) receptor CHEMBL2094123 | Kd | 5.6 | 5.6 | 2511.9 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL323 | Kd | 5.6 | 5.6 | 2511.9 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL324 | Ki | 5.24 | 5.24 | 5710.0 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | Ki | 4.78 | 4.78 | 16500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin (5-HT) receptor | Kd | = | 2511.89 | nM | 5.6 | Affinity against 5-hydroxytryptamine receptors in rat fundus model | 7365744 |
| 5-hydroxytryptamine receptor 2B | Kd | = | 2511.89 | nM | 5.6 | Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fun... | 7310818 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 5710.0 | nM | 5.24 | Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical r... | 1542100 |
| Serotonin 2 (5-HT2) receptor | Ki | = | 16500.0 | nM | 4.78 | Binding affinity towards 5-hydroxytryptamine 2 receptor from frontal cortical re... | 1542100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1542100 | 10.1021/jm00082a014 | Serotonin 2 (5-HT2) receptor | 2 |
| 2299636 | 10.1021/jm00164a036 | Homo sapiens | 2 |
| 7365744 | 10.1021/jm00177a017 | Serotonin (5-HT) receptor | 1 |
| 1542100 | 10.1021/jm00082a014 | 5-hydroxytryptamine receptor 2C | 1 |
| 2299636 | 10.1021/jm00164a036 | Rattus norvegicus | 1 |
| 7310818 | 10.1021/jm00144a009 | No relevant target | 1 |
| 7310818 | 10.1021/jm00144a009 | Homo sapiens | 1 |
| 7310818 | 10.1021/jm00144a009 | Oryctolagus cuniculus | 1 |
| 7310818 | 10.1021/jm00144a009 | 5-hydroxytryptamine receptor 2B | 1 |
| 7310818 | 10.1021/jm00144a009 | Unchecked | 1 |
| 9748359 | 10.1021/jm980144c | Homo sapiens | 1 |
| 592329 | 10.1021/jm00222a019 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine