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Compound Detail

CHEMBL3261329

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CC(C)c1cc([S+]([O-])c2c(Cl)cc(CC(=O)O)cc2Cl)n[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3261329
Phase Preclinical
Structure Type MOL
InChI Key YNXHQQAZZSIQKZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

389.3
MW (Da)
2.99
ALogP
4
HBA
2
HBD
106.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14Cl2N2O4S
MW 389.26
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.46

Activity Summary

EC50 1 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyroid hormone receptor beta
CHEMBL1947
 EC50 5.04 5.04 9170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyroid hormone receptor beta EC50 = 9170.0 nM 5.04 Agonist activity at recombinant His6-tagged THR-beta (unknown origin) expressed ... 24712661

Literature References

PubMed DOI Target Context # Activities
24712661 10.1021/jm4019299 Thyroid hormone receptor beta 2
24712661 10.1021/jm4019299 Thyroid hormone receptor alpha 2

Data from ChEMBL 36 via Core Engine