Compound Detail
CHEMBL254356
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Basic Information
| ChEMBL ID | CHEMBL254356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXWCQEQIPYCSAM-UHFFFAOYSA-N |
5
Targets
10
Activities
3
Assay Types
8
PK Parameters
12
Publications
0
Known Names
Molecular Properties
460.4
MW (Da)
5.30
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.59
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.12
Ki 4 meas. best 7.8
EC50 2 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urotensin-2 receptor CHEMBL3764 | Ki | 7.8 | 7.8 | 16.0 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.12 | 6.12 | 750.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.85 | 5.85 | 1400.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 5.6 | 5.6 | 2500.0 | 2 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 5.5 | 5.5 | 3200.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 97.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 97.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 217.18 | nM | Rattus norvegicus |
| Cmax | 217.18 | nM | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 3.8 | hr | Rattus norvegicus |
| T1/2 | 3.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urotensin-2 receptor | Ki | = | 16.0 | nM | 7.8 | Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed... | 18502123 |
| Urotensin-2 receptor | Ki | = | 16.0 | nM | 7.8 | Binding affinity to human urotensin-2 receptor | 18524591 |
| Cytochrome P450 2D6 | IC50 | = | 750.0 | nM | 6.12 | Inhibition of CYP2D6 | 18502123 |
| Cytochrome P450 2D6 | IC50 | = | 750.0 | nM | 6.12 | Inhibition of CYP2D6 | 18524591 |
| Cytochrome P450 3A4 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of CYP3A4 | 18502123 |
| Cytochrome P450 3A4 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of CYP3A4 | 18524591 |
| Unchecked | Ki | = | 2500.0 | nM | 5.6 | Binding affinity at batrachotoxinin sensitive Sodium channel in rat brain | 18502123 |
| Unchecked | Ki | = | 2500.0 | nM | 5.6 | Binding affinity to batrachotoxinin-sensitive rat brain sodium channel | 18524591 |
| Kappa-type opioid receptor | EC50 | = | 3200.0 | nM | 5.5 | Agonist activity at kappa opioid receptor | 18502123 |
| Kappa-type opioid receptor | EC50 | = | 3200.0 | nM | 5.5 | Agonist activity at kappa opioid receptor | 18524591 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18502123 | 10.1016/j.bmcl.2008.05.027 | Rattus norvegicus | 5 |
| 18524591 | 10.1016/j.bmcl.2008.05.058 | Rattus norvegicus | 5 |
| 18502123 | 10.1016/j.bmcl.2008.05.027 | Urotensin-2 receptor | 2 |
| 18502123 | 10.1016/j.bmcl.2008.05.027 | Kappa-type opioid receptor | 1 |
| 18502123 | 10.1016/j.bmcl.2008.05.027 | Unchecked | 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 |
| 18524591 | 10.1016/j.bmcl.2008.05.058 | Urotensin-2 receptor | 1 |
| 18524591 | 10.1016/j.bmcl.2008.05.058 | Kappa-type opioid receptor | 1 |
| 18524591 | 10.1016/j.bmcl.2008.05.058 | Unchecked | 1 |
| 18524591 | 10.1016/j.bmcl.2008.05.058 | Cytochrome P450 2D6 | 1 |
| 18524591 | 10.1016/j.bmcl.2008.05.058 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine