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Compound Detail

CHEMBL5178316

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Cc1ccc(NS(=O)(=O)C2CC2)c(C(=O)Nc2ccccc2OCC(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5178316
Phase Preclinical
Structure Type MOL
InChI Key QYQMZGWSNSYHHI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
4.09
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19F3N2O4S
MW 428.43
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.92

Activity Summary

EC50 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mas-related G-protein coupled receptor member X1
CHEMBL5850
 EC50 6.43 6.43 369.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mas-related G-protein coupled receptor member X1 EC50 = 369.0 nM 6.43 Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cell... 35586421

Literature References

PubMed DOI Target Context # Activities
35586421 10.1021/acsmedchemlett.2c00100 Mas-related G-protein coupled receptor member X1 2

Data from ChEMBL 36 via Core Engine