Compound Detail
CHEMBL450863
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL450863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANYSYRVXKLTFPB-ZFWWWQNUSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
245.4
MW (Da)
3.30
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.47
Ki 2 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL339 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| D(3) dopamine receptor CHEMBL3138 | Ki | 7.02 | 7.02 | 96.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.46 | 6.46 | 347.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | IC50 | 6.36 | 6.36 | 438.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | IC50 | = | 34.0 | nM | 7.47 | Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand | 2824773 |
| D(3) dopamine receptor | Ki | = | 96.0 | nM | 7.02 | Displacement of [3H]Spiperone from rat dopamine D3 receptor expressed in HEK293 ... | 19053758 |
| D(2) dopamine receptor | Ki | = | 347.0 | nM | 6.46 | Displacement of [3H]Spiperone from rat dopamine D2L receptor expressed in HEK293... | 19053758 |
| Sigma non-opioid intracellular receptor 1 | IC50 | = | 438.0 | nM | 6.36 | In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radi... | 2824773 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3968686 | 10.1021/jm00380a012 | Rattus norvegicus | 4 |
| 3761309 | 10.1021/jm00160a017 | Dopamine receptor | 2 |
| 3761309 | 10.1021/jm00160a017 | Rattus norvegicus | 2 |
| 2824773 | 10.1021/jm00395a002 | Sigma non-opioid intracellular receptor 1 | 1 |
| 2824773 | 10.1021/jm00395a002 | D(2) dopamine receptor | 1 |
| 2824773 | 10.1021/jm00395a002 | Sodium-dependent dopamine transporter | 1 |
| 2824773 | 10.1021/jm00395a002 | Rattus norvegicus | 1 |
| 19053758 | 10.1021/jm8008629 | D(2) dopamine receptor | 1 |
| 19053758 | 10.1021/jm8008629 | D(3) dopamine receptor | 1 |
| 19053758 | 10.1021/jm8008629 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine