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Compound Detail

CHEMBL2181247

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O=C1COc2nccc(-c3ccccc3F)c2CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181247
Phase Preclinical
Structure Type MOL
InChI Key ZIXNJVGTAXRKAP-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

484.4
MW (Da)
5.85
ALogP
3
HBA
0
HBD
42.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H15F7N2O2
MW 484.37
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.79

Activity Summary

IC50 6 meas. best 5.82
EC50 3 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled bile acid receptor 1
CHEMBL5409
 EC50 9.64 8.68 0.2 2
G-protein coupled bile acid receptor 1
CHEMBL1255150
 EC50 6.89 6.89 130.0 1
Beta-2 adrenergic receptor
CHEMBL210
 IC50 5.82 5.82 1508.7 1
Apelin receptor
CHEMBL1628481
 IC50 5.8 5.8 1572.5 1
Glucagon-like peptide 1 receptor
CHEMBL1784
 IC50 5.61 5.61 2478.9 1
fMet-Leu-Phe receptor
CHEMBL3359
 IC50 5.61 5.61 2432.6 1
G-protein coupled receptor 183
CHEMBL3259470
 IC50 5.38 5.38 4200.4 1
G-protein coupled receptor 35
CHEMBL1293267
 IC50 5.22 5.22 6014.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled bile acid receptor 1 EC50 = 0.23 nM 9.64 Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs b... 23148522
G-protein coupled bile acid receptor 1 EC50 = 19.0 nM 7.72 Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced lu... 24007860
G-protein coupled bile acid receptor 1 EC50 = 130.0 nM 6.89 Agonist activity at mouse TGR5 expressed in HEK293 cells assessed CRE-induced lu... 24007860
Beta-2 adrenergic receptor IC50 = 1508.69 nM 5.82 GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2 -
Apelin receptor IC50 = 1572.55 nM 5.8 GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR -
fMet-Leu-Phe receptor IC50 = 2432.58 nM 5.61 GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR1 -
Glucagon-like peptide 1 receptor IC50 = 2478.9 nM 5.61 GPCR PRESTO-Tango dose-response in antagonist mode with target: GLP1R -
G-protein coupled receptor 183 IC50 = 4200.38 nM 5.38 GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183 -
G-protein coupled receptor 35 IC50 = 6014.75 nM 5.22 GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR35 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 U2OS 304
- 10.6019/CHEMBL5724801 HEK-293T 304
- 10.6019/CHEMBL5724801 Fibroblast 304
- 10.6019/CHEMBL5058577 HEK-293T 304
- 10.6019/CHEMBL5058577 U2OS 304
- 10.6019/CHEMBL5058577 Fibroblast 304
- 10.6019/CHEMBL5058564 U2OS 6
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 5
- 10.6019/CHEMBL5209801 Apelin receptor 5
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 5
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 5
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 5
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 5
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 5
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 5
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 5
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 5
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 5
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 5
- 10.6019/CHEMBL5058564 Fibroblast 4

Data from ChEMBL 36 via Core Engine