Compound Detail
CHEMBL196169
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Basic Information
| ChEMBL ID | CHEMBL196169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGAUZNVGTNAJSV-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
2.94
ALogP
5
HBA
1
HBD
51.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 7.74 | 7.74 | 18.1 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 6.99 | 6.99 | 103.1 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.5 | 6.5 | 315.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 6.08 | 6.08 | 841.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 5.97 | 5.97 | 1077.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B | Ki | = | 18.1 | nM | 7.74 | In vitro binding affinity towards cloned human 5-HT1B receptor using [3H]5-carbo... | 16143528 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 103.1 | nM | 6.99 | In vitro binding affinity towards cloned human 5-HT1D receptor using [3H]5-carbo... | 16143528 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 315.0 | nM | 6.5 | In vitro binding affinity towards cloned human 5-HT1A receptor using [3H]5-carbo... | 16143528 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 841.0 | nM | 6.08 | In vitro binding affinity towards cloned human 5-HT6 receptor using [3H]5-carbox... | 16143528 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 1077.0 | nM | 5.97 | In vitro binding affinity towards cloned human 5-HT2C receptor using [3H]5-carbo... | 16143528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16143528 | 10.1016/j.bmcl.2005.07.024 | Muscarinic acetylcholine receptor M3 | 1 |
| 16143528 | 10.1016/j.bmcl.2005.07.024 | D(2) dopamine receptor | 1 |
| 16143528 | 10.1016/j.bmcl.2005.07.024 | 5-hydroxytryptamine receptor 7 | 1 |
| 16143528 | 10.1016/j.bmcl.2005.07.024 | 5-hydroxytryptamine receptor 6 | 1 |
| 16143528 | 10.1016/j.bmcl.2005.07.024 | 5-hydroxytryptamine receptor 2C | 1 |
| 16143528 | 10.1016/j.bmcl.2005.07.024 | 5-hydroxytryptamine receptor 2A | 1 |
| 16143528 | 10.1016/j.bmcl.2005.07.024 | 5-hydroxytryptamine receptor 1A | 1 |
| 16143528 | 10.1016/j.bmcl.2005.07.024 | Unchecked | 1 |
| 16143528 | 10.1016/j.bmcl.2005.07.024 | Muscarinic acetylcholine receptor M5 | 1 |
| 16143528 | 10.1016/j.bmcl.2005.07.024 | Muscarinic acetylcholine receptor M4 | 1 |
| 16143528 | 10.1016/j.bmcl.2005.07.024 | 5-hydroxytryptamine receptor 1D | 1 |
| 16143528 | 10.1016/j.bmcl.2005.07.024 | 5-hydroxytryptamine receptor 1B | 1 |
| 16143528 | 10.1016/j.bmcl.2005.07.024 | Muscarinic acetylcholine receptor M2 | 1 |
| 16143528 | 10.1016/j.bmcl.2005.07.024 | Muscarinic acetylcholine receptor M1 | 1 |
| 16143528 | 10.1016/j.bmcl.2005.07.024 | Histamine H1 receptor | 1 |
| 16143528 | 10.1016/j.bmcl.2005.07.024 | Mu-type opioid receptor | 1 |
| 16143528 | 10.1016/j.bmcl.2005.07.024 | Delta-type opioid receptor | 1 |
| 16143528 | 10.1016/j.bmcl.2005.07.024 | Kappa-type opioid receptor | 1 |
| 16143528 | 10.1016/j.bmcl.2005.07.024 | D(1B) dopamine receptor | 1 |
| 16143528 | 10.1016/j.bmcl.2005.07.024 | D(4) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine