Compound Detail
CHEMBL3356404
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CC(C)CC(=O)Oc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL3356404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJLZUKCACMUYFP-GOSISDBHSA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
493.5
MW (Da)
4.06
ALogP
6
HBA
2
HBD
108.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bombesin receptor subtype-3 CHEMBL4080 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
| Bombesin receptor subtype-3 CHEMBL1075140 | EC50 | 7.37 | 7.37 | 43.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | - | Mus musculus |
| Cmax | - | nM | Mus musculus |
| Cmax | 1260.0 | nM | Mus musculus |
| Fu | 0.3 | - | Mus musculus |
| t1/2 | - | - | Mus musculus |
| Tmax | - | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bombesin receptor subtype-3 | EC50 | = | 12.0 | nM | 7.92 | Agonist activity at human BRS3 expressed in CHO-K1 cells by IP-One HTRF assay | 25497965 |
| Bombesin receptor subtype-3 | EC50 | = | 43.0 | nM | 7.37 | Agonist activity at mouse BRS3 expressed in CHO-K1 cells by IP-One HTRF assay | 25497965 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25497965 | 10.1016/j.bmc.2014.11.018 | Mus musculus | 8 |
| 25497965 | 10.1016/j.bmc.2014.11.018 | Bombesin receptor subtype-3 | 2 |
| 25497965 | 10.1016/j.bmc.2014.11.018 | No relevant target | 2 |
| 25497965 | 10.1016/j.bmc.2014.11.018 | Canis familiaris | 2 |
| 25497965 | 10.1016/j.bmc.2014.11.018 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine