Compound Detail
CHEMBL479026
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Basic Information
| ChEMBL ID | CHEMBL479026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEPMTRGKCCXQQJ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
371.5
MW (Da)
3.39
ALogP
7
HBA
0
HBD
45.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 6.74 | 6.74 | 183.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.48 | 6.48 | 328.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.27 | 6.27 | 532.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 2.5 | nM | 8.6 | Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippo... | 18598015 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 183.0 | nM | 6.74 | Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat brai... | 18598015 |
| Unchecked | Ki | = | 328.0 | nM | 6.48 | Displacement of [3H]prazosin from adrenergic receptor alpha1 in CRL:CD(SD)BR-COB... | 18598015 |
| D(2) dopamine receptor | Ki | = | 532.0 | nM | 6.27 | Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat... | 18598015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18598015 | 10.1021/jm800176x | Unchecked | 5 |
| 18598015 | 10.1021/jm800176x | 5-hydroxytryptamine receptor 1A | 1 |
| 18598015 | 10.1021/jm800176x | D(1A) dopamine receptor | 1 |
| 18598015 | 10.1021/jm800176x | D(2) dopamine receptor | 1 |
| 18598015 | 10.1021/jm800176x | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine