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Compound Detail

CHEMBL5179980

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CCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccccc1OCC(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5179980
Phase Preclinical
Structure Type MOL
InChI Key USEMIVGHIKZZTN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

436.8
MW (Da)
4.30
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16ClF3N2O4S
MW 436.84
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -2.27

Activity Summary

EC50 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mas-related G-protein coupled receptor member X1
CHEMBL5850
 EC50 6.44 6.44 366.0 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 = 366.0 nM 6.44 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