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Compound Detail

CHEMBL163020

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CC(C)c1cc(Oc2c(F)cc(NC(=O)C(=O)O)cc2F)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL163020
Phase Preclinical
Structure Type MOL
InChI Key QKAHZSVLYXTBKP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

351.3
MW (Da)
3.61
ALogP
4
HBA
3
HBD
95.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15F2NO5
MW 351.31
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.51

Activity Summary

IC50 1 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyroid hormone receptor beta
CHEMBL3917
 IC50 8.44 8.44 3.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyroid hormone receptor beta IC50 = 3.6 nM 8.44 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 1

Data from ChEMBL 36 via Core Engine