Compound Detail
CHEMBL402813
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Basic Information
| ChEMBL ID | CHEMBL402813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAPFYVRZDCWUAW-UHFFFAOYSA-N |
5
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
520.5
MW (Da)
4.55
ALogP
5
HBA
0
HBD
45.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.32
Ki 2 meas. best 6.89
EC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urotensin-2 receptor CHEMBL3764 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.5 | 5.5 | 3200.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urotensin-2 receptor | Ki | = | 130.0 | nM | 6.89 | Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed... | 18502123 |
| Cytochrome P450 3A4 | IC50 | = | 480.0 | nM | 6.32 | Inhibition of CYP3A4 | 18502123 |
| Cytochrome P450 2D6 | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of CYP2D6 | 18502123 |
| Unchecked | Ki | = | 3200.0 | nM | 5.5 | Binding affinity at batrachotoxinin sensitive Sodium channel in rat brain | 18502123 |
| Kappa-type opioid receptor | EC50 | = | 10000.0 | nM | 5.0 | Agonist activity at kappa opioid receptor | 18502123 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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