Compound Detail
CHEMBL1672352
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Basic Information
| ChEMBL ID | CHEMBL1672352 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQDJZWNPXIGNRP-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
367.5
MW (Da)
4.65
ALogP
3
HBA
2
HBD
61.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.77
EC50 1 meas. best 7.17
Ki 1 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bombesin receptor subtype-3 CHEMBL4080 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Bombesin receptor subtype-3 CHEMBL4080 | EC50 | 7.17 | 7.17 | 67.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.38 | 5.38 | 4200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 28.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.004 | - | Homo sapiens |
| Fu | 0.2 | - | Rattus norvegicus |
| T1/2 | 0.08333 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bombesin receptor subtype-3 | IC50 | = | 17.0 | nM | 7.77 | Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin (6-14) from huma... | 24900253 |
| Bombesin receptor subtype-3 | EC50 | = | 67.0 | nM | 7.17 | Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as inducti... | 24900253 |
| Unchecked | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of human calcium channel diltiazem binding site | 24900253 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 4200.0 | nM | 5.38 | Binding affinity to human ERG | 24900253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900253 | 10.1021/ml100196d | Bombesin receptor subtype-3 | 3 |
| 24900253 | 10.1021/ml100196d | Plasma | 2 |
| 24900253 | 10.1021/ml100196d | Liver microsomes | 1 |
| 24900253 | 10.1021/ml100196d | Rattus norvegicus | 1 |
| 24900253 | 10.1021/ml100196d | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24900253 | 10.1021/ml100196d | Neuromedin-B receptor | 1 |
| 24900253 | 10.1021/ml100196d | Gastrin-releasing peptide receptor | 1 |
| 24900253 | 10.1021/ml100196d | Unchecked | 1 |
| 24900253 | 10.1021/ml100196d | Nuclear receptor subfamily 1 group I member 2 | 1 |
Data from ChEMBL 36 via Core Engine