Compound Detail
CHEMBL239700
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Basic Information
| ChEMBL ID | CHEMBL239700 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDTSODNKOSJEPX-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
3.01
ALogP
6
HBA
0
HBD
50.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 8.92 | 7.83 | 1.2 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.44 | 7.44 | 36.3 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.91 | 6.91 | 123.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.51 | 6.51 | 306.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 6.25 | 6.25 | 562.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 1.2 | nM | 8.92 | Antagonist activity at human Dopamine receptor D2 isoform long expressed in HEK2... | 17576067 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 36.31 | nM | 7.44 | Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed i... | 19846239 |
| Unchecked | Ki | = | 123.0 | nM | 6.91 | Displacement of [3H]spiperone from human Dopamine D4.4 receptor expressed in CHO... | 17576067 |
| D(2) dopamine receptor | Ki | = | 184.0 | nM | 6.74 | Displacement of [3H]Spiperone from human Dopamine receptor D2 isoform long expre... | 17576067 |
| D(3) dopamine receptor | Ki | = | 306.0 | nM | 6.51 | Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... | 17576067 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 562.34 | nM | 6.25 | Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain... | 19846239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17576067 | 10.1016/j.bmc.2007.06.002 | D(2) dopamine receptor | 4 |
| 17576067 | 10.1016/j.bmc.2007.06.002 | D(1B) dopamine receptor | 4 |
| 17576067 | 10.1016/j.bmc.2007.06.002 | D(3) dopamine receptor | 2 |
| 17576067 | 10.1016/j.bmc.2007.06.002 | Unchecked | 2 |
| 19846239 | 10.1016/j.ejmech.2009.09.008 | 5-hydroxytryptamine receptor 1A | 1 |
| 19846239 | 10.1016/j.ejmech.2009.09.008 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine