Compound Detail
CHEMBL4637246
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Basic Information
| ChEMBL ID | CHEMBL4637246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVGQSPSRQGIUSM-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
296.4
MW (Da)
2.74
ALogP
4
HBA
2
HBD
58.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 6.64 | 6.64 | 231.0 | 2 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 6.52 | 6.52 | 301.0 | 2 |
| D(1B) dopamine receptor CHEMBL1850 | Ki | 6.38 | 6.38 | 418.0 | 2 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.07 | 6.07 | 850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 231.0 | nM | 6.64 | Binding affinity to human D2 receptor | 32107165 |
| D(2) dopamine receptor | Ki | = | 231.0 | nM | 6.64 | Binding affinity to D2 receptor (unknown origin) assessed as inhibition constant | 39038276 |
| D(1A) dopamine receptor | Ki | = | 301.0 | nM | 6.52 | Binding affinity to human D1 receptor | 32107165 |
| D(1A) dopamine receptor | Ki | = | 301.0 | nM | 6.52 | Binding affinity to D1 receptor (unknown origin) assessed as inhibition constant | 39038276 |
| D(1B) dopamine receptor | Ki | = | 418.0 | nM | 6.38 | Binding affinity to human D5 receptor | 32107165 |
| D(1B) dopamine receptor | Ki | = | 418.0 | nM | 6.38 | Binding affinity to D5 receptor (unknown origin) assessed as inhibition constant | 39038276 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 850.0 | nM | 6.07 | Binding affinity to human 5HT2A receptor | 32107165 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32107165 | 10.1016/j.bmcl.2020.127053 | D(1B) dopamine receptor | 1 |
| 32107165 | 10.1016/j.bmcl.2020.127053 | D(2) dopamine receptor | 1 |
| 32107165 | 10.1016/j.bmcl.2020.127053 | D(1A) dopamine receptor | 1 |
| 32107165 | 10.1016/j.bmcl.2020.127053 | 5-hydroxytryptamine receptor 2A | 1 |
| 32107165 | 10.1016/j.bmcl.2020.127053 | 5-hydroxytryptamine receptor 1A | 1 |
| 39038276 | 10.1021/acs.jmedchem.4c00537 | D(1B) dopamine receptor | 1 |
| 39038276 | 10.1021/acs.jmedchem.4c00537 | D(1A) dopamine receptor | 1 |
| 39038276 | 10.1021/acs.jmedchem.4c00537 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine