Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4165060

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCCc3ccccc3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4165060
Phase Preclinical
Structure Type MOL
InChI Key FXRNAUKOMATFHC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
5.41
ALogP
6
HBA
1
HBD
85.4
PSA (Ų)
0.31
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N2O4S2
MW 506.65
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma IC50 = 29.0 nM 7.54 Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)t... 30095900

Literature References

PubMed DOI Target Context # Activities
30095900 10.1021/acs.jmedchem.8b00783 Nuclear receptor ROR-gamma 3
30095900 10.1021/acs.jmedchem.8b00783 Unchecked 2
30095900 10.1021/acs.jmedchem.8b00783 No relevant target 1
30095900 10.1021/acs.jmedchem.8b00783 Hepatocyte 1

Data from ChEMBL 36 via Core Engine