Compound Detail
CHEMBL2164226
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CC(C)(O)c1nc(-c2cccc3c2N(S(=O)(=O)c2ccc(OC(F)F)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
Basic Information
| ChEMBL ID | CHEMBL2164226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZDCFEWELSMBGZ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
597.5
MW (Da)
5.43
ALogP
9
HBA
2
HBD
130.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.0
IC50 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bombesin receptor subtype-3 CHEMBL4080 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Bombesin receptor subtype-3 CHEMBL1075140 | EC50 | 7.0 | 7.0 | 99.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bombesin receptor subtype-3 | IC50 | = | 18.0 | nM | 7.75 | Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells a... | 24900461 |
| Bombesin receptor subtype-3 | EC50 | = | 99.0 | nM | 7.0 | Agonist activity at mouse BRS-3 expressed in HEK293AEQ cells assessed as biolumi... | 24900461 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 10000.0 | nM | 5.0 | Activation of PXR | 24900461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900461 | 10.1021/ml200304j | Bombesin receptor subtype-3 | 3 |
| 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