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Compound Detail

CHEMBL157885

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Cc1oc2ccccc2c1Cc1cc(I)c(OCC(=O)O)c(I)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL157885
Phase Preclinical
Structure Type MOL
InChI Key OLIKCJUMYWSDIV-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

548.1
MW (Da)
5.00
ALogP
3
HBA
1
HBD
59.7
PSA (Ų)
0.46
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14I2O4
MW 548.11
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.20

Activity Summary

IC50 10 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyroid hormone receptor beta
CHEMBL1947
 IC50 5.7 5.392 2000.0 5
Thyroid hormone receptor alpha
CHEMBL1860
 IC50 5.66 5.4533 2200.0 3
CHO-K1
CHEMBL614031
 IC50 5.66 5.525 2200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyroid hormone receptor beta IC50 = 2000.0 nM 5.7 Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) E... -
CHO-K1 IC50 = 2200.0 nM 5.66 Antagonism of compound towards thyroid response element (TRAF alpha) in CHO-K1 c... 11806713
Thyroid hormone receptor alpha IC50 = 2200.0 nM 5.66 Inhibitory activity against human TRAFalpha 15857115
CHO-K1 IC50 = 4100.0 nM 5.39 Antagonism of compound towards thyroid response element (TRAF beta) in CHO-K1 ce... 11806713
Thyroid hormone receptor beta IC50 = 4100.0 nM 5.39 Inhibitory activity against human TRAFbeta 15857115
Thyroid hormone receptor alpha IC50 = 4500.0 nM 5.35 Concentration required to inhibit 50% of binding of [125I]-T3 to human Thyroid h... 11806713
Thyroid hormone receptor alpha IC50 = 4500.0 nM 5.35 Inhibitory activity against human Thyroid hormone receptor alpha 15857115
Thyroid hormone receptor beta IC50 = 5100.0 nM 5.29 Concentration required to inhibit 50% of binding of [125I]T3 to human Thyroid ho... 11806713
Thyroid hormone receptor beta IC50 = 5100.0 nM 5.29 Inhibitory activity against human Thyroid hormone receptor beta 15857115
Thyroid hormone receptor beta IC50 = 5128.61 nM 5.29 Inhibition of human thyroid hormone receptor beta 1 17524652

Literature References

PubMed DOI Target Context # Activities
11806713 10.1021/jm001126+ Rattus norvegicus 27
11806713 10.1021/jm001126+ Cavia porcellus 6
- 10.6019/CHEMBL5724696 TERT-RPE1 4
11806713 10.1021/jm001126+ CHO-K1 4
15857115 10.1021/jm050004k Thyroid hormone receptor alpha 2
15857115 10.1021/jm050004k Thyroid hormone receptor beta 2
- 10.6019/CHEMBL5665443 Adenine DNA glycosylase 1
- 10.6019/CHEMBL5715260 Retinoic acid receptor RXR-alpha 1
- 10.6019/CHEMBL5715260 Hepatocyte nuclear factor 4-alpha 1
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
- 10.6019/CHEMBL5665443 G/T mismatch-specific thymine DNA glycosylase 1
- 10.6019/CHEMBL5665443 Single-strand selective monofunctional uracil DNA glycosylase 1
- 10.6019/CHEMBL5665443 N-glycosylase/DNA lyase 1
- 10.6019/CHEMBL5665443 Endonuclease III-like protein 1 1
- 10.6019/CHEMBL5665443 Endonuclease 8-like 2 1
- 10.6019/CHEMBL5665443 Endonuclease 8-like 1 1
- 10.6019/CHEMBL5665443 DNA-3-methyladenine glycosylase 1
- 10.6019/CHEMBL5665443 Methyl-CpG-binding domain protein 4 1
17524652 10.1016/j.bmc.2007.05.016 Thyroid hormone receptor beta 1
11806713 10.1021/jm001126+ Thyroid hormone receptor beta 1

Data from ChEMBL 36 via Core Engine