Compound Detail
CHEMBL3585946
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Basic Information
| ChEMBL ID | CHEMBL3585946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGLVMUOFMYXASD-PGRDOPGGSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
392.4
MW (Da)
3.60
ALogP
5
HBA
1
HBD
77.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.15
IC50 1 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 6.86 | 6.86 | 137.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Ki | = | 7.0 | nM | 8.15 | Binding affinity to human OX2R by radioligand displacement binding assay | 25953512 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 137.0 | nM | 6.86 | Binding affinity to human OX1R by radioligand displacement binding assay | 25953512 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 7700.0 | nM | 5.11 | Inhibition of human ERG | 25953512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25953512 | 10.1021/acs.jmedchem.5b00217 | Orexin/Hypocretin receptor type 1 | 1 |
| 25953512 | 10.1021/acs.jmedchem.5b00217 | Orexin receptor type 2 | 1 |
| 25953512 | 10.1021/acs.jmedchem.5b00217 | No relevant target | 1 |
| 25953512 | 10.1021/acs.jmedchem.5b00217 | Cytochrome P450 3A | 1 |
| 25953512 | 10.1021/acs.jmedchem.5b00217 | ADMET | 1 |
| 25953512 | 10.1021/acs.jmedchem.5b00217 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 25953512 | 10.1021/acs.jmedchem.5b00217 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine