Compound Detail
CHEMBL1627314
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Basic Information
| ChEMBL ID | CHEMBL1627314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRMKMEPMFOFXGH-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
491.4
MW (Da)
3.79
ALogP
5
HBA
3
HBD
80.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.04
IC50 1 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 9.04 | 8.98 | 0.9 | 2 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.94 | 6.625 | 115.0 | 2 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.66 | 6.66 | 217.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 5.69 | 5.69 | 2040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.92 | nM | 9.04 | Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed ... | 25826710 |
| D(3) dopamine receptor | Ki | = | 1.2 | nM | 8.92 | Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells | 19331412 |
| D(3) dopamine receptor | IC50 | = | 1.51 | nM | 8.82 | Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as i... | 19331412 |
| Unchecked | Ki | = | 115.0 | nM | 6.94 | Binding affinity to alpha 1 adrenergic receptor | 19331412 |
| D(2) dopamine receptor | Ki | = | 217.0 | nM | 6.66 | Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed ... | 25826710 |
| Unchecked | Ki | = | 489.0 | nM | 6.31 | Displacement of [125]IABN from human cloned D2 like receptor expressed in HEK293... | 19331412 |
| D(4) dopamine receptor | Ki | = | 2040.0 | nM | 5.69 | Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed ... | 25826710 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19331412 | 10.1021/jm900095y | Unchecked | 6 |
| 19331412 | 10.1021/jm900095y | D(3) dopamine receptor | 3 |
| 19331412 | 10.1021/jm900095y | D(4) dopamine receptor | 1 |
| 19331412 | 10.1021/jm900095y | D(1A) dopamine receptor | 1 |
| 25826710 | 10.1021/jm501512b | D(2) dopamine receptor | 1 |
| 25826710 | 10.1021/jm501512b | D(3) dopamine receptor | 1 |
| 25826710 | 10.1021/jm501512b | D(4) dopamine receptor | 1 |
| 25826710 | 10.1021/jm501512b | Unchecked | 1 |
| 25826710 | 10.1021/jm501512b | Dopamine receptors; D3 & D4 | 1 |
Data from ChEMBL 36 via Core Engine