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Compound Detail

CHEMBL441101

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CC(C)c1cc(Oc2c(C(C)C)cc(NC(=O)C(=O)O)cc2C(C)C)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL441101
Phase Preclinical
Structure Type MOL
InChI Key FUZOXVYSFHUFLC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
5.58
ALogP
4
HBA
3
HBD
95.9
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29NO5
MW 399.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.09

Activity Summary

IC50 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyroid hormone receptor beta
CHEMBL3917
 IC50 7.66 7.66 22.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyroid hormone receptor beta IC50 = 22.0 nM 7.66 In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine... 7861417

Literature References

PubMed DOI Target Context # Activities
7861417 10.1021/jm00004a015 Thyroid hormone receptor beta 2

Data from ChEMBL 36 via Core Engine