Compound Detail
CHEMBL221866
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Basic Information
| ChEMBL ID | CHEMBL221866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWLMSEXRHBMQDW-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
545.5
MW (Da)
4.67
ALogP
7
HBA
1
HBD
75.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 8.82 | 8.43 | 1.5 | 2 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.49 | 8.49 | 3.2 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 7.47 | 7.47 | 33.9 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 6.54 | 6.54 | 288.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 1.5 | nM | 8.82 | Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO ... | 26299826 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 3.2 | nM | 8.49 | Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 ce... | 26299826 |
| D(2) dopamine receptor | Ki | = | 9.12 | nM | 8.04 | Binding affinity to dopamine D2 | 17266201 |
| D(3) dopamine receptor | Ki | = | 33.88 | nM | 7.47 | Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membr... | 17266201 |
| D(4) dopamine receptor | Ki | = | 288.4 | nM | 6.54 | Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell mem... | 17266201 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17266201 | 10.1021/jm0611152 | Dopamine receptors; D2 & D3 | 1 |
| 17266201 | 10.1021/jm0611152 | Dopamine receptors; D3 & D4 | 1 |
| 17266201 | 10.1021/jm0611152 | D(3) dopamine receptor | 1 |
| 17266201 | 10.1021/jm0611152 | D(4) dopamine receptor | 1 |
| 17266201 | 10.1021/jm0611152 | D(2) dopamine receptor | 1 |
| 26299826 | 10.1016/j.bmc.2015.07.050 | Unchecked | 1 |
| 26299826 | 10.1016/j.bmc.2015.07.050 | D(2) dopamine receptor | 1 |
| 26299826 | 10.1016/j.bmc.2015.07.050 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine