Compound Detail
CHEMBL256937
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Basic Information
| ChEMBL ID | CHEMBL256937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGGCVDLJPIVYGN-UHFFFAOYSA-N |
5
Targets
5
Activities
3
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
504.5
MW (Da)
5.32
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.46
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.09
Ki 2 meas. best 8.1
EC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urotensin-2 receptor CHEMBL3764 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.02 | 6.02 | 960.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 120.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 188.31 | nM | Rattus norvegicus |
| F | 30.0 | % | Rattus norvegicus |
| T1/2 | 2.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urotensin-2 receptor | Ki | = | 8.0 | nM | 8.1 | Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed... | 18502123 |
| Cytochrome P450 2D6 | IC50 | = | 820.0 | nM | 6.09 | Inhibition of CYP2D6 | 18502123 |
| Unchecked | Ki | = | 960.0 | nM | 6.02 | Binding affinity at batrachotoxinin sensitive Sodium channel in rat brain | 18502123 |
| Kappa-type opioid receptor | EC50 | = | 1000.0 | nM | 6.0 | Agonist activity at kappa opioid receptor | 18502123 |
| Cytochrome P450 3A4 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of CYP3A4 | 18502123 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18502123 | 10.1016/j.bmcl.2008.05.027 | Rattus norvegicus | 5 |
| 18502123 | 10.1016/j.bmcl.2008.05.027 | Urotensin-2 receptor | 1 |
| 18502123 | 10.1016/j.bmcl.2008.05.027 | Cytochrome P450 2D6 | 1 |
| 18502123 | 10.1016/j.bmcl.2008.05.027 | Cytochrome P450 3A4 | 1 |
| 18502123 | 10.1016/j.bmcl.2008.05.027 | Kappa-type opioid receptor | 1 |
| 18502123 | 10.1016/j.bmcl.2008.05.027 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine