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Compound Detail

CHEMBL4094487

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COc1cc(-n2c(N(C)c3ccc(OC)c(OC)c3)cnc2SCc2c(F)cccc2F)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4094487
Phase Preclinical
Structure Type MOL
InChI Key CWJPFQTWSDPZOY-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

515.6
MW (Da)
6.38
ALogP
7
HBA
0
HBD
48.8
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24F3N3O3S
MW 515.56
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.49

Activity Summary

EC50 6 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled bile acid receptor 1
CHEMBL1255150
 EC50 9.1 9.0333 0.8 3
G-protein coupled bile acid receptor 1
CHEMBL5409
 EC50 7.82 7.78 15.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled bile acid receptor 1 EC50 = 0.8 nM 9.1 Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accu... 28414465
G-protein coupled bile acid receptor 1 EC50 = 1.0 nM 9.0 Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as ac... 38691888
G-protein coupled bile acid receptor 1 EC50 = 1.0 nM 9.0 TGR5/CRE Luciferase Assay: In the following tables TGR5 activation by compounds ... -
G-protein coupled bile acid receptor 1 EC50 = 15.0 nM 7.82 Agonist activity at TGR5 receptor (unknown origin) expressed in HEK293 cells ass... 38691888
G-protein coupled bile acid receptor 1 EC50 = 15.0 nM 7.82 TGR5/CRE Luciferase Assay: In the following tables TGR5 activation by compounds ... -
G-protein coupled bile acid receptor 1 EC50 = 20.0 nM 7.7 Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accu... 28414465

Literature References

PubMed DOI Target Context # Activities
28414465 10.1021/acs.jmedchem.6b01873 G-protein coupled bile acid receptor 1 4
38691888 10.1016/j.ejmech.2024.116462 G-protein coupled bile acid receptor 1 2

Data from ChEMBL 36 via Core Engine