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Compound Detail

CHEMBL1089721

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CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3C(=O)O)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1089721
Phase Preclinical
Structure Type MOL
InChI Key AXHVEQQLKVIZLO-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
5.54
ALogP
2
HBA
2
HBD
66.0
PSA (Ų)
0.54
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N2O2
MW 376.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.42

Activity Summary

EC50 8 meas. best 8.02
IC50 2 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bombesin receptor subtype-3
CHEMBL1075140
 EC50 8.02 7.7725 9.6 4
Bombesin receptor subtype-3
CHEMBL4080
 IC50 7.96 7.96 11.0 2
Bombesin receptor subtype-3
CHEMBL4080
 EC50 7.6 7.45 25.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bombesin receptor subtype-3 EC50 = 9.6 nM 8.02 Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin biolum... 20167483
Bombesin receptor subtype-3 EC50 = 9.6 nM 8.02 Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over ... 20219372
Bombesin receptor subtype-3 EC50 = 9.6 nM 8.02 Agonist activity at mouse BRS3 20347296
Bombesin receptor subtype-3 IC50 = 11.0 nM 7.96 Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from human BRS-3 exp... 20219372
Bombesin receptor subtype-3 IC50 = 11.0 nM 7.96 Binding affinity to human BRS3 20347296
Bombesin receptor subtype-3 EC50 = 25.0 nM 7.6 Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin biolum... 20167483
Bombesin receptor subtype-3 EC50 = 25.0 nM 7.6 Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over ... 20219372
Bombesin receptor subtype-3 EC50 = 25.0 nM 7.6 Agonist activity at human BRS3 20347296
Bombesin receptor subtype-3 EC50 = 94.0 nM 7.03 Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over ... 20219372
Bombesin receptor subtype-3 EC50 = 101.0 nM 7.0 Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over ... 20219372

Literature References

PubMed DOI Target Context # Activities
20219372 10.1016/j.bmcl.2010.02.076 Bombesin receptor subtype-3 5
20347296 10.1016/j.bmcl.2010.03.028 Bombesin receptor subtype-3 5
20167483 10.1016/j.bmcl.2010.01.154 Bombesin receptor subtype-3 4

Data from ChEMBL 36 via Core Engine