Compound Detail
CHEMBL1672351
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Basic Information
| ChEMBL ID | CHEMBL1672351 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFOBNYAVMIYRCG-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
4
PK Parameters
5
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
EC50 1 meas. best 6.66
IC50 1 meas. best 7.09
Ki 1 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bombesin receptor subtype-3 CHEMBL4080 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
| Bombesin receptor subtype-3 CHEMBL4080 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.23 | 5.23 | 5900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.001 | - | Homo sapiens |
| Fu | 0.2 | - | Rattus norvegicus |
| T1/2 | 0.01667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bombesin receptor subtype-3 | IC50 | = | 82.0 | nM | 7.09 | Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin (6-14) from huma... | 24900253 |
| Bombesin receptor subtype-3 | EC50 | = | 220.0 | nM | 6.66 | Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as inducti... | 24900253 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 5900.0 | nM | 5.23 | 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 |
Data from ChEMBL 36 via Core Engine