Compound Detail
CHEMBL2164223
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CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(-c4noc(C(C)(C)O)n4)c32)cc1
Basic Information
| ChEMBL ID | CHEMBL2164223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXPNOSBVXAXYFT-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
587.6
MW (Da)
6.13
ALogP
8
HBA
2
HBD
121.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.28
IC50 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bombesin receptor subtype-3 CHEMBL4080 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Bombesin receptor subtype-3 CHEMBL4080 | EC50 | 7.28 | 7.28 | 52.0 | 1 |
| Bombesin receptor subtype-3 CHEMBL1075140 | EC50 | 7.08 | 7.08 | 83.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 44.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 14.0 | % | Rattus norvegicus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bombesin receptor subtype-3 | IC50 | = | 0.9 | nM | 9.05 | Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells a... | 24900461 |
| Bombesin receptor subtype-3 | EC50 | = | 52.0 | nM | 7.28 | Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as biolumi... | 24900461 |
| Bombesin receptor subtype-3 | EC50 | = | 83.0 | nM | 7.08 | Agonist activity at mouse BRS-3 expressed in HEK293AEQ cells assessed as biolumi... | 24900461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900461 | 10.1021/ml200304j | Bombesin receptor subtype-3 | 5 |
| 24900461 | 10.1021/ml200304j | Rattus norvegicus | 4 |
| 24900461 | 10.1021/ml200304j | Nuclear receptor subfamily 1 group I member 2 | 2 |
| 24900461 | 10.1021/ml200304j | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine