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Compound Detail

CHEMBL4855031

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O=C(O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4855031
Phase Preclinical
Structure Type MOL
InChI Key TWOXPNAILYKJPT-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
3
PK Parameters
0
Publications
0
Known Names

Molecular Properties

348.7
MW (Da)
4.78
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H9ClF4O3
MW 348.68
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.25

Activity Summary

IC50 6 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mas-related G-protein coupled receptor member X4
CHEMBL4523430
 IC50 8.22 7.855 6.0 6

Pharmacokinetic Data

Parameter Value Units Species
AUC 749662.0 ng.hr.mL-1 Mus musculus
Cmax 230000.0 nM Mus musculus
T1/2 11.2 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mas-related G-protein coupled receptor member X4 IC50 = 6.0 nM 8.22 Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark fo... -
Mas-related G-protein coupled receptor member X4 IC50 = 11.0 nM 7.96 Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark fo... -
Mas-related G-protein coupled receptor member X4 IC50 = 14.0 nM 7.85 Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark fo... -
Mas-related G-protein coupled receptor member X4 IC50 = 16.0 nM 7.8 Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark fo... -
Mas-related G-protein coupled receptor member X4 IC50 = 22.0 nM 7.66 Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark fo... -
Mas-related G-protein coupled receptor member X4 IC50 = 23.0 nM 7.64 Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark fo... -

Data from ChEMBL 36 via Core Engine