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Compound Detail

CHEMBL4858820

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CCc1cc(COc2ccc(C(F)(F)F)cc2Cl)nc(C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4858820
Phase Preclinical
Structure Type MOL
InChI Key UNHAKUSQBBXQSU-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
3
PK Parameters
0
Publications
0
Known Names

Molecular Properties

359.7
MW (Da)
4.59
ALogP
3
HBA
1
HBD
59.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13ClF3NO3
MW 359.73
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.27

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 7.7917 7.0 6

Pharmacokinetic Data

Parameter Value Units Species
AUC 1690731.0 ng.hr.mL-1 Mus musculus
Cmax 460000.0 nM Mus musculus
T1/2 5.4 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 = 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 = 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 = 17.0 nM 7.77 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 = 28.0 nM 7.55 Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark fo... -

Data from ChEMBL 36 via Core Engine