Compound Detail
CHEMBL379125
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Basic Information
| ChEMBL ID | CHEMBL379125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LAVWIAQCYKFCMG-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
448.3
MW (Da)
3.27
ALogP
5
HBA
0
HBD
33.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.48
EC50 1 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(4) dopamine receptor CHEMBL219 | Ki | 9.48 | 9.48 | 0.3 | 2 |
| D(4) dopamine receptor CHEMBL219 | EC50 | 9.28 | 9.28 | 0.5 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.14 | 7.14 | 72.0 | 2 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.22 | 6.22 | 600.0 | 1 |
| D(1A) dopamine receptor CHEMBL5067 | Ki | 5.19 | 5.19 | 6400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(4) dopamine receptor | Ki | = | 0.33 | nM | 9.48 | Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell memb... | 16789750 |
| D(4) dopamine receptor | Ki | = | 0.33 | nM | 9.48 | Agonist activity at dopamine D4 receptor (unknown origin) | 31404862 |
| D(4) dopamine receptor | EC50 | = | 0.52 | nM | 9.28 | Activity at human D4.2 receptor assessed as [3H]thymidine incorporation in CHO 1... | 16789750 |
| D(2) dopamine receptor | Ki | = | 72.0 | nM | 7.14 | Displacement of [3H]spiperone from human dopamine receptor D2(short) in CHO cell... | 16789750 |
| D(2) dopamine receptor | Ki | = | 73.0 | nM | 7.14 | Displacement of [3H]spiperone from human dopamine receptor D2(long) in CHO cell ... | 16789750 |
| D(3) dopamine receptor | Ki | = | 600.0 | nM | 6.22 | Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membra... | 16789750 |
| D(1A) dopamine receptor | Ki | = | 6400.0 | nM | 5.19 | 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 | 5 |
| 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 | 5-hydroxytryptamine receptor 1A | 1 |
| 16789750 | 10.1021/jm060166w | D(3) dopamine receptor | 1 |
| 16789750 | 10.1021/jm060166w | D(1A) dopamine receptor | 1 |
| 31404862 | 10.1016/j.ejmech.2019.111569 | D(4) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine