Compound Detail
CHEMBL72649
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Basic Information
| ChEMBL ID | CHEMBL72649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHWRZIBDNNXDFT-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
3.99
ALogP
4
HBA
0
HBD
40.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.29
Kd 1 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | Ki | 7.29 | 7.29 | 51.3 | 1 |
| Rattus norvegicus CHEMBL376 | Kd | 7.25 | 7.25 | 56.2 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.11 | 7.11 | 77.6 | 1 |
| D(1A) dopamine receptor CHEMBL265 | Ki | 6.04 | 6.04 | 912.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 2 (5-HT2) receptor | Ki | = | 51.29 | nM | 7.29 | Tested for the binding affinity towards 5-HT2 receptor measured by [3H]ketanseri... | - |
| Rattus norvegicus | Kd | = | 56.23 | nM | 7.25 | Tested for the antagonistic activity against serotonin-induced contractions in r... | - |
| D(2) dopamine receptor | Ki | = | 77.62 | nM | 7.11 | Compound was evaluated for its affinity (pKi) to inhibit [3H]spiperone binding t... | 1676759 |
| D(1A) dopamine receptor | Ki | = | 912.01 | nM | 6.04 | Compound was evaluated for its affinity (pKi) to inhibit [3H]SCH-23390 binding t... | 1676759 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1676759 | 10.1021/jm00111a046 | D(2) dopamine receptor | 1 |
| 1676759 | 10.1021/jm00111a046 | D(1A) dopamine receptor | 1 |
| 1676759 | 10.1021/jm00111a046 | Mus musculus | 1 |
| 1676759 | 10.1021/jm00111a046 | Unchecked | 1 |
| - | 10.1016/S0960-894X(01)81054-4 | Rattus norvegicus | 1 |
| - | 10.1016/S0960-894X(01)81054-4 | Serotonin 2 (5-HT2) receptor | 1 |
Data from ChEMBL 36 via Core Engine