Compound Detail
CHEMBL3115390
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Cc1ccc(Oc2cccc(CC(=O)N3CCNc4nc(C(F)(F)F)ccc4[C@H]3CC(=O)O)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL3115390 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPSMYAUEJRADFE-HXUWFJFHSA-N |
2
Targets
4
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
500.5
MW (Da)
4.61
ALogP
6
HBA
2
HBD
104.7
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bombesin receptor subtype-3 CHEMBL4080 | EC50 | 8.77 | 8.77 | 1.7 | 2 |
| Bombesin receptor subtype-3 CHEMBL1075140 | EC50 | 8.46 | 8.46 | 3.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 200.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 179.83 | nM | Mus musculus |
| Fu | 0.046 | - | Mus musculus |
| T1/2 | 2.6 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bombesin receptor subtype-3 | EC50 | = | 1.7 | nM | 8.77 | Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assa... | 24412111 |
| Bombesin receptor subtype-3 | EC50 | = | 1.7 | nM | 8.77 | Agonist activity at human BRS3 expressed in CHO-K1 cells by IP-One HTRF assay | 25497965 |
| Bombesin receptor subtype-3 | EC50 | = | 3.5 | nM | 8.46 | Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assa... | 24412111 |
| Bombesin receptor subtype-3 | EC50 | = | 3.5 | nM | 8.46 | Agonist activity at mouse BRS3 expressed in CHO-K1 cells by IP-One HTRF assay | 25497965 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24412111 | 10.1016/j.bmcl.2013.12.106 | Mus musculus | 3 |
| 24412111 | 10.1016/j.bmcl.2013.12.106 | No relevant target | 3 |
| 24412111 | 10.1016/j.bmcl.2013.12.106 | Bombesin receptor subtype-3 | 2 |
| 25497965 | 10.1016/j.bmc.2014.11.018 | Bombesin receptor subtype-3 | 2 |
| 24412111 | 10.1016/j.bmcl.2013.12.106 | Nucleic Acid | 1 |
| 24412111 | 10.1016/j.bmcl.2013.12.106 | ADMET | 1 |
| 24412111 | 10.1016/j.bmcl.2013.12.106 | Plasma | 1 |
| 25497965 | 10.1016/j.bmc.2014.11.018 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine