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Compound Detail

CHEMBL2023109

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CC(C)(O)c1nc(-c2cccc3c2N(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2023109
Phase Preclinical
Structure Type MOL
InChI Key WQQNCCUPGPFWOI-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
13
PK Parameters
11
Publications
0
Known Names

Molecular Properties

615.5
MW (Da)
5.73
ALogP
9
HBA
2
HBD
130.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19F6N5O5S
MW 615.51
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.02

Activity Summary

EC50 7 meas. best 8.85
IC50 2 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bombesin receptor subtype-3
CHEMBL4080
 EC50 8.85 7.71 1.4 3
Bombesin receptor subtype-3
CHEMBL4080
 IC50 8.44 8.44 3.6 2
Bombesin receptor subtype-3
CHEMBL1075140
 EC50 7.66 7.0825 22.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 16.0 mL.min-1.kg-1 Rattus norvegicus
CL 1.3 mL.min-1.kg-1 Macaca mulatta
CL 2.9 mL.min-1.kg-1 Canis lupus familiaris
CL 16.0 mL.min-1.kg-1 Rattus norvegicus
F 93.0 % Rattus norvegicus
F 58.0 % Macaca mulatta
F 100.0 % Canis lupus familiaris
F 93.0 % Rattus norvegicus
T1/2 11.0 hr Rattus norvegicus
T1/2 2.2 hr -
T1/2 33.0 hr Macaca mulatta
T1/2 18.0 hr Canis lupus familiaris
T1/2 11.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bombesin receptor subtype-3 EC50 = 1.4 nM 8.85 Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assa... 24412111
Bombesin receptor subtype-3 IC50 = 3.6 nM 8.44 Displacement of 125I-dY-peptide from human BRS3 expressed in NFAT-CHO cells afte... 22494842
Bombesin receptor subtype-3 IC50 = 3.6 nM 8.44 Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells a... 24900461
Bombesin receptor subtype-3 EC50 = 22.0 nM 7.66 Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assa... 24412111
Bombesin receptor subtype-3 EC50 = 73.0 nM 7.14 Agonist activity at human BRS3 expressed in human HEK293AEQ cells measured for 1... 22494842
Bombesin receptor subtype-3 EC50 = 73.0 nM 7.14 Agonist activity at human BRS3 expressed in CHO-K1 cells by IP-One HTRF assay 25497965
Bombesin receptor subtype-3 EC50 = 130.0 nM 6.89 Agonist activity at mouse BRS3 expressed in human HEK293AEQ cells measured for 1... 22494842
Bombesin receptor subtype-3 EC50 = 130.0 nM 6.89 Agonist activity at mouse BRS-3 expressed in HEK293AEQ cells assessed as biolumi... 24900461
Bombesin receptor subtype-3 EC50 = 130.0 nM 6.89 Agonist activity at mouse BRS3 expressed in CHO-K1 cells by IP-One HTRF assay 25497965

Literature References

PubMed DOI Target Context # Activities
24900461 10.1021/ml200304j Rattus norvegicus 8
22494842 10.1016/j.bmc.2012.03.029 Bombesin receptor subtype-3 5
24900461 10.1021/ml200304j Canis familiaris 5
22494842 10.1016/j.bmc.2012.03.029 Rattus norvegicus 4
24900461 10.1021/ml200304j Mus musculus 4
24900461 10.1021/ml200304j Rhesus monkey 4
24900461 10.1021/ml200304j Bombesin receptor subtype-3 3
24900461 10.1021/ml200304j Nuclear receptor subfamily 1 group I member 2 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
22494842 10.1016/j.bmc.2012.03.029 No relevant target 1

Data from ChEMBL 36 via Core Engine