Compound Detail
CHEMBL2023112
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CC(C)(C(N)=O)c1cccc2c1N(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)Cc1ccc(C(F)(F)F)nc1N2
Basic Information
| ChEMBL ID | CHEMBL2023112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBKUBOVNSGCPCY-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
574.5
MW (Da)
5.21
ALogP
6
HBA
2
HBD
114.6
PSA (Ų)
0.40
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.58
IC50 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bombesin receptor subtype-3 CHEMBL4080 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Bombesin receptor subtype-3 CHEMBL4080 | EC50 | 7.58 | 7.58 | 26.0 | 1 |
| Bombesin receptor subtype-3 CHEMBL1075140 | EC50 | 7.57 | 7.57 | 27.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 33.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 31.0 | % | Rattus norvegicus |
| T1/2 | 1.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bombesin receptor subtype-3 | IC50 | = | 0.5 | nM | 9.3 | Displacement of 125I-dY-peptide from human BRS3 expressed in NFAT-CHO cells afte... | 22494842 |
| Bombesin receptor subtype-3 | EC50 | = | 26.0 | nM | 7.58 | Agonist activity at human BRS3 expressed in human HEK293AEQ cells measured for 1... | 22494842 |
| Bombesin receptor subtype-3 | EC50 | = | 27.0 | nM | 7.57 | Agonist activity at mouse BRS3 expressed in human HEK293AEQ cells measured for 1... | 22494842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22494842 | 10.1016/j.bmc.2012.03.029 | Bombesin receptor subtype-3 | 5 |
| 22494842 | 10.1016/j.bmc.2012.03.029 | Rattus norvegicus | 4 |
Data from ChEMBL 36 via Core Engine