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Compound Detail

CHEMBL1093184

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CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccc(F)cn3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1093184
Phase Preclinical
Structure Type MOL
InChI Key KYTBMJJCUATLFE-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names

Molecular Properties

351.5
MW (Da)
5.37
ALogP
2
HBA
1
HBD
41.6
PSA (Ų)
0.62
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26FN3
MW 351.47
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.97

Activity Summary

EC50 5 meas. best 7.8
IC50 2 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bombesin receptor subtype-3
CHEMBL1075140
 EC50 7.8 7.39 16.0 2
Bombesin receptor subtype-3
CHEMBL4080
 IC50 7.8 7.76 16.0 2
Bombesin receptor subtype-3
CHEMBL4080
 EC50 7.18 7.1233 66.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 12.0 mL.min-1.kg-1 Rattus norvegicus
Fu - - Homo sapiens
Fu - - Rattus norvegicus
T1/2 0.05 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bombesin receptor subtype-3 EC50 = 16.0 nM 7.8 Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over ... 20219372
Bombesin receptor subtype-3 IC50 = 16.0 nM 7.8 Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin (6-14) from huma... 24900253
Bombesin receptor subtype-3 IC50 = 19.0 nM 7.72 Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from human BRS-3 exp... 20219372
Bombesin receptor subtype-3 EC50 = 66.0 nM 7.18 Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over ... 20219372
Bombesin receptor subtype-3 EC50 = 66.0 nM 7.18 Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as inducti... 24900253
Bombesin receptor subtype-3 EC50 = 97.0 nM 7.01 Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over ... 20219372
Bombesin receptor subtype-3 EC50 = 105.0 nM 6.98 Agonist activity at mouse 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
24900253 10.1021/ml100196d Bombesin receptor subtype-3 3
24900253 10.1021/ml100196d Plasma 2
24900253 10.1021/ml100196d Liver microsomes 1
24900253 10.1021/ml100196d Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine