Compound Detail
CHEMBL2164222
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C[C@@H](O)c1nc(-c2cccc3c2N(S(=O)(=O)c2ccc(C(C)(C)C)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
Basic Information
| ChEMBL ID | CHEMBL2164222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEDDFIPODUBZLL-OAHLLOKOSA-N |
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
573.6
MW (Da)
5.95
ALogP
8
HBA
2
HBD
121.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.16
IC50 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bombesin receptor subtype-3 CHEMBL4080 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Bombesin receptor subtype-3 CHEMBL4080 | EC50 | 7.16 | 7.16 | 69.0 | 1 |
| Bombesin receptor subtype-3 CHEMBL1075140 | EC50 | 6.87 | 6.87 | 134.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 33.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 11.0 | % | Rattus norvegicus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bombesin receptor subtype-3 | IC50 | = | 1.9 | nM | 8.72 | Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells a... | 24900461 |
| Bombesin receptor subtype-3 | EC50 | = | 69.0 | nM | 7.16 | Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as biolumi... | 24900461 |
| Bombesin receptor subtype-3 | EC50 | = | 134.0 | nM | 6.87 | 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