Compound Detail
CHEMBL4208744
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Basic Information
| ChEMBL ID | CHEMBL4208744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJTVOECAMUQNOG-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
379.3
MW (Da)
2.94
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 9.74 | 9.74 | 0.2 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 7.13 | 7.13 | 74.1 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 6.21 | 6.21 | 610.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.183 | nM | 9.74 | Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley ... | 28943244 |
| Adrenergic receptor alpha-1 | Ki | = | 31.0 | nM | 7.51 | Displacement of [3H]prazosin from adrenergic alpha1 receptor in rat cerebral cor... | 28943244 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 74.1 | nM | 7.13 | Displacement of [3H]ketanserin from serotonin 5-HT2A receptor in Sprague-Dawley ... | 28943244 |
| D(2) dopamine receptor | Ki | = | 250.0 | nM | 6.6 | Displacement of [3H]methyl-spiperone from human recombinant dopamine D2 receptor... | 28943244 |
| D(1A) dopamine receptor | Ki | = | 610.0 | nM | 6.21 | Displacement of [3H]SCH-23390 from human recombinant dopamine D1 receptor expres... | 28943244 |
| Adrenergic receptor alpha-2 | Ki | = | 4200.0 | nM | 5.38 | Displacement of [3H]RX 821002 from adrenergic alpha2 receptor in rat cerebral co... | 28943244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28943244 | 10.1016/j.bmc.2017.09.018 | Mus musculus | 11 |
| 28943244 | 10.1016/j.bmc.2017.09.018 | 5-hydroxytryptamine receptor 1A | 1 |
| 28943244 | 10.1016/j.bmc.2017.09.018 | 5-hydroxytryptamine receptor 2A | 1 |
| 28943244 | 10.1016/j.bmc.2017.09.018 | 5-hydroxytryptamine receptor 2C | 1 |
| 28943244 | 10.1016/j.bmc.2017.09.018 | Adrenergic receptor alpha-1 | 1 |
| 28943244 | 10.1016/j.bmc.2017.09.018 | Adrenergic receptor alpha-2 | 1 |
| 28943244 | 10.1016/j.bmc.2017.09.018 | D(1A) dopamine receptor | 1 |
| 28943244 | 10.1016/j.bmc.2017.09.018 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine