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Compound Detail

CHEMBL5598324

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CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C(=O)OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5598324
Phase Preclinical
Structure Type MOL
InChI Key PLUZOGUCIYXPFC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
4.01
ALogP
7
HBA
1
HBD
102.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O6S2
MW 474.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.97

Activity Summary

EC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 4000.0 nM 5.4 Agonist activity at LXR (unknown origin) stably transfected in human CCF-STTG1 c... 39191400

Literature References

PubMed DOI Target Context # Activities
39191400 10.1021/acs.jmedchem.4c00733 Unchecked 2
39191400 10.1021/acs.jmedchem.4c00733 Sterol regulatory element-binding protein 1 2
39191400 10.1021/acs.jmedchem.4c00733 Oxysterols receptor LXR-alpha 1
39191400 10.1021/acs.jmedchem.4c00733 Oxysterols receptor LXR-beta 1

Data from ChEMBL 36 via Core Engine