Compound Detail
CHEMBL2164579
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CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(-c4noc(=O)[nH]4)c32)cc1
Basic Information
| ChEMBL ID | CHEMBL2164579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWHAXINQHAYRCT-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
545.5
MW (Da)
5.19
ALogP
7
HBA
2
HBD
121.2
PSA (Ų)
0.36
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.12
IC50 1 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bombesin receptor subtype-3 CHEMBL4080 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Bombesin receptor subtype-3 CHEMBL1075140 | EC50 | 7.12 | 7.12 | 76.0 | 1 |
| Bombesin receptor subtype-3 CHEMBL4080 | EC50 | 7.11 | 7.11 | 77.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bombesin receptor subtype-3 | IC50 | = | 29.0 | nM | 7.54 | Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells a... | 24900461 |
| Bombesin receptor subtype-3 | EC50 | = | 76.0 | nM | 7.12 | Agonist activity at mouse BRS-3 expressed in HEK293AEQ cells assessed as biolumi... | 24900461 |
| Bombesin receptor subtype-3 | EC50 | = | 77.0 | nM | 7.11 | Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as biolumi... | 24900461 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 1900.0 | nM | 5.72 | Activation of PXR | 24900461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900461 | 10.1021/ml200304j | Bombesin receptor subtype-3 | 5 |
| 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