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Compound Detail

CHEMBL1091720

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CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccn3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1091720
Phase Preclinical
Structure Type MOL
InChI Key WVAKRQOMAINQPU-UHFFFAOYSA-N
8
Targets
14
Activities
2
Assay Types
1
PK Parameters
13
Publications
0
Known Names

Molecular Properties

333.5
MW (Da)
5.24
ALogP
2
HBA
1
HBD
41.6
PSA (Ų)
0.64
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C22H27N3
MW 333.48
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.84

Activity Summary

IC50 9 meas. best 8.62
EC50 5 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bombesin receptor subtype-3
CHEMBL1075111
 IC50 8.62 8.62 2.4 1
Bombesin receptor subtype-3
CHEMBL1075140
 EC50 8.55 7.83 2.8 2
Bombesin receptor subtype-3
CHEMBL1075140
 IC50 8.16 8.16 6.9 1
Bombesin receptor subtype-3
CHEMBL4080
 IC50 7.75 7.75 18.0 1
Bombesin receptor subtype-3
CHEMBL4080
 EC50 7.33 7.22 47.0 3
Unchecked
CHEMBL612545
 IC50 6.7 6.5 200.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.92 5.92 1200.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 IC50 5.46 5.46 3500.0 1
Gastrin-releasing peptide receptor
CHEMBL4959
 IC50 5.19 5.19 6400.0 1
Neuromedin-B receptor
CHEMBL3636
 IC50 5.16 5.16 7000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.01667 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bombesin receptor subtype-3 IC50 = 2.4 nM 8.62 Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from rat BRS-3 expre... 20219372
Bombesin receptor subtype-3 EC50 = 2.8 nM 8.55 Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over ... 20219372
Bombesin receptor subtype-3 IC50 = 6.9 nM 8.16 Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from mouse BRS-3 exp... 20219372
Bombesin receptor subtype-3 IC50 = 18.0 nM 7.75 Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from human BRS-3 exp... 20219372
Bombesin receptor subtype-3 EC50 = 47.0 nM 7.33 Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over ... 20219372
Bombesin receptor subtype-3 EC50 = 47.0 nM 7.33 Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as inducti... 24900253
Bombesin receptor subtype-3 EC50 = 78.0 nM 7.11 Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over ... 20219372
Bombesin receptor subtype-3 EC50 = 99.0 nM 7.0 Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over ... 20219372
Unchecked IC50 = 200.0 nM 6.7 Inhibition of human calcium channel diltiazem binding site 24900253
Unchecked IC50 = 500.0 nM 6.3 Inhibition of rabbit calcium channel diltiazem binding site 24900253
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1200.0 nM 5.92 Inhibition of human ERG 24900253
Nuclear receptor subfamily 1 group I member 2 IC50 = 3500.0 nM 5.46 Activation of human PXR 24900253
Gastrin-releasing peptide receptor IC50 = 6400.0 nM 5.19 Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from human GRP-R exp... 20219372
Neuromedin-B receptor IC50 = 7000.0 nM 5.16 Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from human NMB-R exp... 20219372

Literature References

PubMed DOI Target Context # Activities
20219372 10.1016/j.bmcl.2010.02.076 Bombesin receptor subtype-3 7
20219372 10.1016/j.bmcl.2010.02.076 Plasma 2
20219372 10.1016/j.bmcl.2010.02.076 Brain 2
20219372 10.1016/j.bmcl.2010.02.076 ADMET 2
20219372 10.1016/j.bmcl.2010.02.076 Mus musculus 2
24900253 10.1021/ml100196d Unchecked 2
24900253 10.1021/ml100196d Bombesin receptor subtype-3 2
24900253 10.1021/ml100196d Nuclear receptor subfamily 1 group I member 2 2
20219372 10.1016/j.bmcl.2010.02.076 Neuromedin-B receptor 1
20219372 10.1016/j.bmcl.2010.02.076 Gastrin-releasing peptide receptor 1
24900253 10.1021/ml100196d Voltage-gated inwardly rectifying potassium channel KCNH2 1
24900253 10.1021/ml100196d Liver microsomes 1
24900283 10.1021/ml200207w Mus musculus 1

Data from ChEMBL 36 via Core Engine