Compound Detail
CHEMBL179557
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Basic Information
| ChEMBL ID | CHEMBL179557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZDAGFDMUXEPPJ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
313.8
MW (Da)
3.25
ALogP
3
HBA
0
HBD
11.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 8.87 | 8.87 | 1.4 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL324 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 7.62 | 7.62 | 24.2 | 1 |
| D(1A) dopamine receptor CHEMBL265 | Ki | 7.32 | 7.32 | 47.4 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.15 | 7.15 | 71.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 1.35 | nM | 8.87 | Inhibition of [3H]ketanserin binding to rat 5-hydroxytryptamine 2A receptor | 15771414 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 3.8 | nM | 8.42 | Inhibition of [3H]mesulergine binding to rat 5-hydroxytryptamine 2C receptor | 15771414 |
| D(3) dopamine receptor | Ki | = | 24.2 | nM | 7.62 | Inhibition of [3H]7-OH-DPAT binding to Dopamine D3 receptor expressed in Sf9 cel... | 15771414 |
| D(1A) dopamine receptor | Ki | = | 47.4 | nM | 7.32 | Inhibition of [3H]-SCH- 23390 binding to rat dopamine D1 receptor | 15771414 |
| D(2) dopamine receptor | Ki | = | 71.1 | nM | 7.15 | Inhibition of [3H]spiperone binding to rat dopamine D2 receptor | 15771414 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771414 | 10.1021/jm049629t | 5-hydroxytryptamine receptor 2A | 1 |
| 15771414 | 10.1021/jm049629t | D(1A) dopamine receptor | 1 |
| 15771414 | 10.1021/jm049629t | D(2) dopamine receptor | 1 |
| 15771414 | 10.1021/jm049629t | D(3) dopamine receptor | 1 |
| 15771414 | 10.1021/jm049629t | 5-hydroxytryptamine receptor 2C | 1 |
| 15771414 | 10.1021/jm049629t | Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a) | 1 |
Data from ChEMBL 36 via Core Engine