Compound Detail
CHEMBL3356412
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O=C(O)C[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(C(=O)OCC2CC2)c1
Basic Information
| ChEMBL ID | CHEMBL3356412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHHOJBVOBUMJRY-GOSISDBHSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
491.5
MW (Da)
3.68
ALogP
6
HBA
2
HBD
108.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bombesin receptor subtype-3 CHEMBL4080 | EC50 | 8.47 | 8.47 | 3.4 | 1 |
| Bombesin receptor subtype-3 CHEMBL1075140 | EC50 | 8.43 | 8.43 | 3.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 39.3 | nM | Mus musculus |
| Cmax | 300.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bombesin receptor subtype-3 | EC50 | = | 3.4 | nM | 8.47 | Agonist activity at human BRS3 expressed in CHO-K1 cells by IP-One HTRF assay | 25497965 |
| Bombesin receptor subtype-3 | EC50 | = | 3.7 | nM | 8.43 | 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 | 3 |
| 25497965 | 10.1016/j.bmc.2014.11.018 | Bombesin receptor subtype-3 | 2 |
Data from ChEMBL 36 via Core Engine