Compound Detail
CHEMBL139737
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Basic Information
| ChEMBL ID | CHEMBL139737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWFGPUOJJHYUTD-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
243.3
MW (Da)
3.61
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.3
Ki 1 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 5.12 | 5.12 | 7660.0 | 1 |
| Nuclear receptor subfamily 2 group E member 1 CHEMBL1961788 | EC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B | Ki | = | 7660.0 | nM | 5.12 | Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor | 9435911 |
| Nuclear receptor subfamily 2 group E member 1 | EC50 | = | 50000.0 | nM | 4.3 | Agonist activity at in human TLX LBD expressed in human HEK293T cells coexpressi... | 34115934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34115934 | 10.1021/acs.jmedchem.1c00733 | Nuclear receptor subfamily 2 group E member 1 | 2 |
| 9435911 | 10.1021/jm970507t | 5-hydroxytryptamine receptor 1B | 1 |
Data from ChEMBL 36 via Core Engine