Compound Detail
CHEMBL598845
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Basic Information
| ChEMBL ID | CHEMBL598845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUWHTHUIKFOAEI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
3.47
ALogP
4
HBA
0
HBD
24.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.32 | 6.32 | 480.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 6.28 | 6.28 | 530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 240.0 | nM | 6.62 | Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus hom... | 20153652 |
| Unchecked | Ki | = | 480.0 | nM | 6.32 | Displacement of [3H]nemonapride from D2-like receptor in Wistar rat striatum hom... | 20153652 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 530.0 | nM | 6.28 | Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogena... | 20153652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20153652 | 10.1016/j.bmc.2010.01.040 | Unchecked | 4 |
| 20153652 | 10.1016/j.bmc.2010.01.040 | Mus musculus | 1 |
| 20153652 | 10.1016/j.bmc.2010.01.040 | 5-hydroxytryptamine receptor 1A | 1 |
| 20153652 | 10.1016/j.bmc.2010.01.040 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine