Compound Detail
CHEMBL349997
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Basic Information
| ChEMBL ID | CHEMBL349997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRFDYMHWMBALRS-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
290.4
MW (Da)
2.35
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.23
Kd 1 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | Kd | 6.98 | 6.98 | 104.7 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.23 | 6.23 | 588.8 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 6.04 | 6.04 | 912.0 | 1 |
| D(1A) dopamine receptor CHEMBL265 | Ki | 5.67 | 5.67 | 2138.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | Kd | = | 104.71 | nM | 6.98 | Competitive antagonism against serotonin-induced contractions in rat aorta ring ... | - |
| D(2) dopamine receptor | Ki | = | 588.84 | nM | 6.23 | Inhibition constant for in vitro inhibition of [3H]spiperone binding to striatal... | - |
| 5-hydroxytryptamine receptor 2A | Ki | = | 912.01 | nM | 6.04 | Inhibition constant for in vitro inhibition of [3H]ketanserin binding to rat fro... | - |
| D(1A) dopamine receptor | Ki | = | 2137.96 | nM | 5.67 | Inhibition constant for in vitro inhibition of [3H]-SCH- 23390 binding to striat... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00076-6 | D(1A) dopamine receptor | 1 |
| - | 10.1016/0960-894X(95)00076-6 | D(2) dopamine receptor | 1 |
| - | 10.1016/0960-894X(95)00076-6 | 5-hydroxytryptamine receptor 2A | 1 |
| - | 10.1016/0960-894X(95)00076-6 | Dopamine D1 and D2 receptor | 1 |
| - | 10.1016/0960-894X(95)00076-6 | Dopamine D2 receptor and serotonin 2a receptor | 1 |
| - | 10.1016/0960-894X(95)00076-6 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine