Compound Detail
CHEMBL2179918
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CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3ccc4ncccc4c32)cc1
Basic Information
| ChEMBL ID | CHEMBL2179918 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMQOEXFVZFKSHV-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
6.40
ALogP
5
HBA
1
HBD
75.2
PSA (Ų)
0.34
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.97
IC50 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bombesin receptor subtype-3 CHEMBL4080 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Bombesin receptor subtype-3 CHEMBL4080 | EC50 | 6.97 | 6.97 | 108.0 | 1 |
| Bombesin receptor subtype-3 CHEMBL1075140 | EC50 | 6.89 | 6.89 | 129.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bombesin receptor subtype-3 | IC50 | = | 0.7 | nM | 9.15 | Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human... | 24900283 |
| Bombesin receptor subtype-3 | EC50 | = | 108.0 | nM | 6.97 | Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin mea... | 24900283 |
| Bombesin receptor subtype-3 | EC50 | = | 129.0 | nM | 6.89 | Agonist activity at mouse BRS3 expressed in HEK293 cells expressing aequorin mea... | 24900283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900283 | 10.1021/ml200207w | Bombesin receptor subtype-3 | 5 |
Data from ChEMBL 36 via Core Engine