Compound Detail
CHEMBL5653592
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Basic Information
| ChEMBL ID | CHEMBL5653592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGGSLWXNDXYNJL-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
409.3
MW (Da)
3.89
ALogP
5
HBA
2
HBD
78.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.51 | 5.51 | 3100.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 5.41 | 5.41 | 3900.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 4.89 | 4.89 | 13000.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 4.89 | 4.89 | 13000.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1100.0 | nM | 5.96 | Inhibition of Rat GABAA assessed as inhibition constant in the presence of PBR | 28114273 |
| Kappa-type opioid receptor | Ki | = | 2700.0 | nM | 5.57 | Inhibition of human kappa opioid receptor expressed in stable HEK cells assessed... | 28114273 |
| Adenosine receptor A1 | Ki | = | 3100.0 | nM | 5.51 | Inhibition of human Adenosine receptor A1 assessed as inhibition constant | 28114273 |
| Sodium-dependent serotonin transporter | Ki | = | 3900.0 | nM | 5.41 | Inhibition of human 5-HT transporter assessed as inhibition constant | 28114273 |
| Adenosine receptor A3 | Ki | = | 13000.0 | nM | 4.89 | Inhibition of human Adenosine receptor A3 assessed as inhibition constant | 28114273 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 13000.0 | nM | 4.89 | Inhibition of human 5-HT2A assessed as inhibition constant | 28114273 |
| Adenosine receptor A2a | Ki | = | 20000.0 | nM | 4.7 | Inhibition of human Adenosine receptor A2a assessed as inhibition constant | 28114273 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28114273 | 10.1038/nchembio.2282 | Unchecked | 21 |
| 28114273 | 10.1038/nchembio.2282 | B-cell | 8 |
| 28114273 | 10.1038/nchembio.2282 | 5-hydroxytryptamine receptor 2A | 4 |
| 28114273 | 10.1038/nchembio.2282 | 5-hydroxytryptamine receptor 1A | 3 |
| 28114273 | 10.1038/nchembio.2282 | Kappa-type opioid receptor | 3 |
| 28114273 | 10.1038/nchembio.2282 | Sodium-dependent serotonin transporter | 3 |
| 28114273 | 10.1038/nchembio.2282 | Histone-lysine N-methyltransferase KMT5C | 2 |
| 28114273 | 10.1038/nchembio.2282 | Sodium-dependent dopamine transporter | 2 |
| 28114273 | 10.1038/nchembio.2282 | D(1A) dopamine receptor | 2 |
| 28114273 | 10.1038/nchembio.2282 | Muscarinic acetylcholine receptor M1 | 2 |
| 28114273 | 10.1038/nchembio.2282 | Muscarinic acetylcholine receptor M2 | 2 |
| 28114273 | 10.1038/nchembio.2282 | 5-hydroxytryptamine receptor 5A | 2 |
| 28114273 | 10.1038/nchembio.2282 | 5-hydroxytryptamine receptor 2B | 2 |
| 28114273 | 10.1038/nchembio.2282 | Mu-type opioid receptor | 2 |
| 28114273 | 10.1038/nchembio.2282 | Beta-2 adrenergic receptor | 2 |
| 28114273 | 10.1038/nchembio.2282 | Adenosine receptor A3 | 2 |
| 28114273 | 10.1038/nchembio.2282 | Adenosine receptor A2a | 2 |
| 28114273 | 10.1038/nchembio.2282 | Adenosine receptor A1 | 2 |
| 28114273 | 10.1038/nchembio.2282 | MEF | 2 |
| 28114273 | 10.1038/nchembio.2282 | Histone-lysine N-methyltransferase KMT5B | 2 |
Data from ChEMBL 36 via Core Engine