Compound Detail
CHEMBL211590
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Basic Information
| ChEMBL ID | CHEMBL211590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KESPBTDDQDBERC-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
462.3
MW (Da)
3.58
ALogP
5
HBA
0
HBD
33.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(4) dopamine receptor CHEMBL219 | Ki | 9.28 | 9.28 | 0.5 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.06 | 7.035 | 88.0 | 2 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.33 | 6.33 | 470.0 | 1 |
| D(1A) dopamine receptor CHEMBL5067 | Ki | 5.23 | 5.23 | 5900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(4) dopamine receptor | Ki | = | 0.53 | nM | 9.28 | Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell memb... | 16789750 |
| D(2) dopamine receptor | Ki | = | 88.0 | nM | 7.06 | Displacement of [3H]spiperone from human dopamine receptor D2(long) in CHO cell ... | 16789750 |
| D(2) dopamine receptor | Ki | = | 97.0 | nM | 7.01 | Displacement of [3H]spiperone from human dopamine receptor D2(short) in CHO cell... | 16789750 |
| D(3) dopamine receptor | Ki | = | 470.0 | nM | 6.33 | Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membra... | 16789750 |
| D(1A) dopamine receptor | Ki | = | 5900.0 | nM | 5.23 | Displacement of [3H]SCH 23990 from dopamine receptor D1 in porcine striatal memb... | 16789750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16789750 | 10.1021/jm060166w | D(4) dopamine receptor | 4 |
| 16789750 | 10.1021/jm060166w | D(2) dopamine receptor | 2 |
| 16789750 | 10.1021/jm060166w | Adrenergic receptor alpha-1 | 1 |
| 16789750 | 10.1021/jm060166w | 5-hydroxytryptamine receptor 2A | 1 |
| 16789750 | 10.1021/jm060166w | D(3) dopamine receptor | 1 |
| 16789750 | 10.1021/jm060166w | D(1A) dopamine receptor | 1 |
| 16789750 | 10.1021/jm060166w | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine