Compound Detail
CHEMBL404888
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Basic Information
| ChEMBL ID | CHEMBL404888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVRAANFGOIKBRD-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
378.9
MW (Da)
4.02
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(4) dopamine receptor CHEMBL219 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.75 | 6.25 | 18.0 | 2 |
| 5-hydroxytryptamine receptor 2A CHEMBL2490 | Ki | 6.07 | 6.07 | 850.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 5.31 | 5.31 | 4900.0 | 1 |
| D(1A) dopamine receptor CHEMBL5067 | Ki | 5.24 | 5.24 | 5700.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(4) dopamine receptor | Ki | = | 12.0 | nM | 7.92 | Binding affinity to human dopamine D4.4 receptor | 18164618 |
| Unchecked | Ki | = | 18.0 | nM | 7.75 | Displacement of [3H]prazosin from pig cortical membrane adrenergic alpha-1 recep... | 18164618 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 850.0 | nM | 6.07 | Displacement of [3H]ketanserin from pig cortical membrane 5HT2 receptor | 18164618 |
| D(3) dopamine receptor | Ki | = | 4900.0 | nM | 5.31 | Binding affinity to human D3 receptor | 18164618 |
| D(1A) dopamine receptor | Ki | = | 5700.0 | nM | 5.24 | Binding affinity to pig cortical membrane dopamine D1 receptor | 18164618 |
| Unchecked | Ki | = | 18000.0 | nM | 4.75 | Binding affinity to pig cortical membrane 5HT1A receptor | 18164618 |
| D(2) dopamine receptor | Ki | = | 21000.0 | nM | 4.68 | Binding affinity to human dopamine D2 long receptor | 18164618 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18164618 | 10.1016/j.bmcl.2007.12.026 | Unchecked | 3 |
| 18164618 | 10.1016/j.bmcl.2007.12.026 | D(1A) dopamine receptor | 1 |
| 18164618 | 10.1016/j.bmcl.2007.12.026 | D(2) dopamine receptor | 1 |
| 18164618 | 10.1016/j.bmcl.2007.12.026 | D(3) dopamine receptor | 1 |
| 18164618 | 10.1016/j.bmcl.2007.12.026 | D(4) dopamine receptor | 1 |
| 18164618 | 10.1016/j.bmcl.2007.12.026 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine