Compound Detail
CHEMBL2023110
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CC(C)(O)c1nc(C(C)(C)c2cccc3c2N(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
Basic Information
| ChEMBL ID | CHEMBL2023110 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOPRPZOVTGPGQA-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
657.6
MW (Da)
6.39
ALogP
9
HBA
2
HBD
130.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.19
IC50 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bombesin receptor subtype-3 CHEMBL4080 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Bombesin receptor subtype-3 CHEMBL4080 | EC50 | 7.19 | 7.19 | 64.0 | 1 |
| Bombesin receptor subtype-3 CHEMBL1075140 | EC50 | 7.17 | 7.17 | 67.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| T1/2 | 3.1 | hr | Rattus norvegicus |
| T1/2 | 250.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bombesin receptor subtype-3 | IC50 | = | 1.4 | nM | 8.85 | Displacement of 125I-dY-peptide from human BRS3 expressed in NFAT-CHO cells afte... | 22494842 |
| Bombesin receptor subtype-3 | EC50 | = | 64.0 | nM | 7.19 | Agonist activity at human BRS3 expressed in human HEK293AEQ cells measured for 1... | 22494842 |
| Bombesin receptor subtype-3 | EC50 | = | 67.0 | nM | 7.17 | 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 |
| 22494842 | 10.1016/j.bmc.2012.03.029 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine