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Compound Detail

CHEMBL2164575

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Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2164575
Phase Preclinical
Structure Type MOL
InChI Key OAIVSBLLDFJYMS-UHFFFAOYSA-N
4
Targets
15
Activities
2
Assay Types
5
PK Parameters
10
Publications
0
Known Names

Molecular Properties

489.6
MW (Da)
6.47
ALogP
4
HBA
1
HBD
62.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26F3N3O2S
MW 489.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.14

Activity Summary

EC50 11 meas. best 7.82
IC50 4 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bombesin receptor subtype-3
CHEMBL4080
 IC50 8.85 7.81 1.4 2
Unchecked
CHEMBL612545
 IC50 8.8 8.66 1.6 2
Bombesin receptor subtype-3
CHEMBL4080
 EC50 7.82 7.2125 15.0 4
Bombesin receptor subtype-3
CHEMBL1075140
 EC50 7.48 7.48 33.0 3
Unchecked
CHEMBL612545
 EC50 7.44 7.3 36.0 2
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 6.17 6.17 677.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 29.0 mL.min-1.kg-1 Rattus norvegicus
F 17.0 % Macaca mulatta
F 15.0 % Rattus norvegicus
T1/2 1.8 hr Macaca mulatta
T1/2 1.6 hr Rattus norvegicus

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]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human... 24900283
Unchecked IC50 = 1.6 nM 8.8 Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from dog B... 24900283
Unchecked IC50 = 3.0 nM 8.52 Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from rhesu... 24900283
Bombesin receptor subtype-3 EC50 = 15.0 nM 7.82 Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin mea... 24900283
Bombesin receptor subtype-3 EC50 = 33.0 nM 7.48 Agonist activity at mouse BRS3 expressed in HEK293 cells expressing aequorin mea... 24900283
Bombesin receptor subtype-3 EC50 = 33.0 nM 7.48 Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assa... 24412111
Bombesin receptor subtype-3 EC50 = 33.0 nM 7.48 Agonist activity at mouse BRS3 expressed in CHO-K1 cells by IP-One HTRF assay 25497965
Unchecked EC50 = 36.0 nM 7.44 Agonist activity at dog BRS3 24900283
Unchecked EC50 = 70.0 nM 7.16 Agonist activity at rhesus monkey BRS3 24900283
Bombesin receptor subtype-3 EC50 = 97.0 nM 7.01 Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin mea... 24900283
Bombesin receptor subtype-3 EC50 = 97.0 nM 7.01 Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assa... 24412111
Bombesin receptor subtype-3 EC50 = 97.0 nM 7.01 Agonist activity at human BRS3 expressed in CHO-K1 cells by IP-One HTRF assay 25497965
Bombesin receptor subtype-3 IC50 = 169.0 nM 6.77 Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human... 24900283
Nuclear receptor subfamily 1 group I member 2 EC50 = 677.0 nM 6.17 Activation of PXR 24900461
Nuclear receptor subfamily 1 group I member 2 EC50 = 678.0 nM 6.17 Activation of human PXR 24900283

Literature References

PubMed DOI Target Context # Activities
24900283 10.1021/ml200207w Bombesin receptor subtype-3 9
24900283 10.1021/ml200207w Unchecked 7
24900283 10.1021/ml200207w Mus musculus 5
24900283 10.1021/ml200207w Rattus norvegicus 4
24900461 10.1021/ml200304j Nuclear receptor subfamily 1 group I member 2 2
24900283 10.1021/ml200207w Nuclear receptor subfamily 1 group I member 2 2
24900283 10.1021/ml200207w Rhesus monkey 2
24412111 10.1016/j.bmcl.2013.12.106 Bombesin receptor subtype-3 2
25497965 10.1016/j.bmc.2014.11.018 Bombesin receptor subtype-3 2
24900283 10.1021/ml200207w Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine