Compound Detail
CHEMBL357448
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Basic Information
| ChEMBL ID | CHEMBL357448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTPQCLNOFMRFDQ-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
383.5
MW (Da)
2.65
ALogP
5
HBA
1
HBD
54.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.74
IC50 1 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(4) dopamine receptor CHEMBL219 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| D(4) dopamine receptor CHEMBL219 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 7.7 | 7.7 | 19.8 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.21 | 7.21 | 61.4 | 1 |
| D(3) dopamine receptor CHEMBL3138 | Ki | 6.91 | 6.91 | 124.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.52 | 5.52 | 2990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(4) dopamine receptor | Ki | = | 1.8 | nM | 8.74 | Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as ra... | 12477356 |
| D(4) dopamine receptor | IC50 | = | 2.8 | nM | 8.55 | In vitro binding affinity at human cloned Dopamine receptor D4.2 by [3H]YM-09151... | 9822559 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 19.8 | nM | 7.7 | Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal me... | 12477356 |
| Adrenergic receptor alpha-1 | Ki | = | 61.4 | nM | 7.21 | Binding affinity towards Alpha-1 adrenergic receptor from rat cortical membranes | 12477356 |
| D(3) dopamine receptor | Ki | = | 124.0 | nM | 6.91 | Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as r... | 12477356 |
| D(2) dopamine receptor | Ki | = | 2990.0 | nM | 5.52 | Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as ra... | 12477356 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12477356 | 10.1021/jm020952a | D(3) dopamine receptor | 1 |
| 12477356 | 10.1021/jm020952a | D(4) dopamine receptor | 1 |
| 12477356 | 10.1021/jm020952a | D(2) dopamine receptor | 1 |
| 12477356 | 10.1021/jm020952a | 5-hydroxytryptamine receptor 1A | 1 |
| 12477356 | 10.1021/jm020952a | Adrenergic receptor alpha-1 | 1 |
| 12477356 | 10.1021/jm020952a | No relevant target | 1 |
| 9822559 | 10.1021/jm981041x | D(4) dopamine receptor | 1 |
| 9822559 | 10.1021/jm981041x | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine