Compound Detail
CHEMBL92887
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Basic Information
| ChEMBL ID | CHEMBL92887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXGGCNYHKKNQGW-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
234.3
MW (Da)
2.23
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 7.7 | 7.68 | 19.9 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 6.6 | 6.6 | 249.0 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | Ki | 5.48 | 5.48 | 3290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 19.95 | nM | 7.7 | Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site express... | 23353756 |
| D(2) dopamine receptor | Ki | = | 22.0 | nM | 7.66 | Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site express... | 23353756 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 249.0 | nM | 6.6 | Tested in vitro for receptor binding affinity against 5-hydroxytryptamine 1A rec... | 8064802 |
| Serotonin 2 (5-HT2) receptor | Ki | = | 3290.0 | nM | 5.48 | Tested in vitro for receptor binding affinity against 5-hydroxytryptamine 2 rece... | 8064802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29937060 | 10.1016/j.bmcl.2018.06.038 | ADMET | 5 |
| 29937060 | 10.1016/j.bmcl.2018.06.038 | D(2) dopamine receptor | 4 |
| 29937060 | 10.1016/j.bmcl.2018.06.038 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 3 |
| 23353756 | 10.1016/j.ejmech.2012.12.031 | Amine oxidase [flavin-containing] A | 2 |
| 23353756 | 10.1016/j.ejmech.2012.12.031 | D(2) dopamine receptor | 2 |
| 29937060 | 10.1016/j.bmcl.2018.06.038 | Unchecked | 2 |
| 8064802 | 10.1021/jm00043a014 | 5-hydroxytryptamine receptor 1A | 1 |
| 8064802 | 10.1021/jm00043a014 | Serotonin 2 (5-HT2) receptor | 1 |
| 8064802 | 10.1021/jm00043a014 | Unchecked | 1 |
| 19121584 | 10.1016/j.bmc.2008.12.015 | No relevant target | 1 |
| 23353756 | 10.1016/j.ejmech.2012.12.031 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine