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Compound Detail

CHEMBL4867400

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O=C(O)c1cccc(COc2ccc(Cl)c(Cl)c2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4867400
Phase Preclinical
Structure Type MOL
InChI Key BWVVXJGGTAVJTR-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
3
PK Parameters
0
Publications
0
Known Names

Molecular Properties

331.6
MW (Da)
4.92
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 C14H9Cl3O3
MW 331.58
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.75

Activity Summary

IC50 6 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mas-related G-protein coupled receptor member X4
CHEMBL4523430
 IC50 8.15 7.7767 7.0 6

Pharmacokinetic Data

Parameter Value Units Species
AUC 72616.02 ng.hr.mL-1 Mus musculus
Cmax 57000.0 nM Mus musculus
T1/2 4.0 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 = 7.0 nM 8.15 Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark fo... -
Mas-related G-protein coupled receptor member X4 IC50 = 13.0 nM 7.89 Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark fo... -
Mas-related G-protein coupled receptor member X4 IC50 = 20.0 nM 7.7 Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark fo... -
Mas-related G-protein coupled receptor member X4 IC50 = 21.0 nM 7.68 Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark fo... -
Mas-related G-protein coupled receptor member X4 IC50 = 24.0 nM 7.62 Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark fo... -
Mas-related G-protein coupled receptor member X4 IC50 = 24.0 nM 7.62 Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark fo... -

Data from ChEMBL 36 via Core Engine