Compound Detail
CHEMBL115076
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Basic Information
| ChEMBL ID | CHEMBL115076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPHNPDOWNMOBPA-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
443.9
MW (Da)
3.13
ALogP
6
HBA
1
HBD
80.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | IC50 | 5.76 | 5.76 | 1730.0 | 2 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | IC50 | 5.74 | 5.74 | 1830.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 5.67 | 5.67 | 2145.0 | 2 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 5.26 | 5.26 | 5470.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | IC50 | 5.18 | 5.18 | 6650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 1730.0 | nM | 5.76 | Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand | 11585443 |
| Mu-type opioid receptor | IC50 | = | 1730.0 | nM | 5.76 | Binding affinity against mu opiate receptor | 11585444 |
| 5-hydroxytryptamine receptor 2C | IC50 | = | 1830.0 | nM | 5.74 | Inhibition of human 5-hydroxytryptamine 2C receptor | 11585444 |
| Kappa-type opioid receptor | IC50 | = | 2145.0 | nM | 5.67 | Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligan... | 11585443 |
| Kappa-type opioid receptor | IC50 | = | 2145.0 | nM | 5.67 | Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioli... | 11585444 |
| Adenosine receptor A3 | IC50 | = | 5470.0 | nM | 5.26 | Inhibition of human adenosine A3 receptor | 11585444 |
| Vasopressin V1a receptor | IC50 | = | 6650.0 | nM | 5.18 | Inhibition of human V1A vasopressin receptor | 11585444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585443 | 10.1021/jm010877o | No relevant target | 2 |
| 11585443 | 10.1021/jm010877o | Mu-type opioid receptor | 1 |
| 11585443 | 10.1021/jm010877o | Kappa-type opioid receptor | 1 |
| 11585443 | 10.1021/jm010877o | Delta-type opioid receptor | 1 |
| 11585444 | 10.1021/jm010878g | Mu-type opioid receptor | 1 |
| 11585444 | 10.1021/jm010878g | Kappa-type opioid receptor | 1 |
| 11585444 | 10.1021/jm010878g | Adenosine receptor A3 | 1 |
| 11585444 | 10.1021/jm010878g | 5-hydroxytryptamine receptor 2C | 1 |
| 11585444 | 10.1021/jm010878g | Vasopressin V1a receptor | 1 |
Data from ChEMBL 36 via Core Engine