Compound Detail
CHEMBL1627311
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Basic Information
| ChEMBL ID | CHEMBL1627311 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUAZJBFALQHOFB-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
2.62
ALogP
5
HBA
3
HBD
80.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.62
IC50 2 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | IC50 | 8.75 | 8.75 | 1.8 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.61 | 6.61 | 244.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 6.01 | 6.01 | 967.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 5.3 | 5.3 | 5060.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | IC50 | = | 1.76 | nM | 8.75 | Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as i... | 19331412 |
| D(3) dopamine receptor | Ki | = | 2.41 | nM | 8.62 | Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells | 19331412 |
| Unchecked | Ki | = | 244.0 | nM | 6.61 | Displacement of [125]IABN from human cloned D2 like receptor expressed in HEK293... | 19331412 |
| Unchecked | IC50 | = | 270.0 | nM | 6.57 | Antagonist activity at human D2 like receptor expressed in HEK293 cells assessed... | 19331412 |
| D(4) dopamine receptor | Ki | = | 967.0 | nM | 6.01 | Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells | 19331412 |
| D(1A) dopamine receptor | Ki | = | 5060.0 | nM | 5.3 | Displacement of [3H]SCH23390 from D1 receptor | 19331412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19331412 | 10.1021/jm900095y | Unchecked | 4 |
| 19331412 | 10.1021/jm900095y | D(3) dopamine receptor | 2 |
| 19331412 | 10.1021/jm900095y | D(4) dopamine receptor | 1 |
| 19331412 | 10.1021/jm900095y | D(1A) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine