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Compound Detail

CHEMBL41036

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CC(C)c1cc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL41036
Phase Preclinical
Structure Type MOL
InChI Key OZYQIQVPUZANTM-UHFFFAOYSA-N
3
Targets
23
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

355.2
MW (Da)
5.24
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.77
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H16Cl2O4
MW 355.22
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.04

Activity Summary

IC50 9 meas. best 8.96
EC50 8 meas. best 9.11
Ki 6 meas. best 9.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyroid hormone receptor beta
CHEMBL1947
 Ki 9.62 9.4933 0.2 3
Unchecked
CHEMBL612545
 EC50 9.11 8.94 0.8 2
Thyroid hormone receptor beta
CHEMBL1947
 IC50 8.96 8.96 1.1 5
Thyroid hormone receptor beta
CHEMBL1947
 EC50 8.95 8.35 1.1 3
Thyroid hormone receptor alpha
CHEMBL1860
 EC50 8.35 8.2033 4.5 3
Thyroid hormone receptor alpha
CHEMBL1860
 Ki 8.14 8.13 7.2 3
Thyroid hormone receptor alpha
CHEMBL1860
 IC50 7.6 7.6 25.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyroid hormone receptor beta Ki = 0.24 nM 9.62 Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TR... 18975928
Thyroid hormone receptor beta Ki = 0.37 nM 9.43 Binding affinity to TRbeta1 22512468
Thyroid hormone receptor beta Ki = 0.37 nM 9.43 Displacement of [125I]T3 from recombinant thyroid hormone receptor beta expresse... 17878314
Unchecked EC50 = 0.78 nM 9.11 Activity against TRAFbeta expressed in CHOK1 cells by alkaline phosphatse report... 17543524
Thyroid hormone receptor beta IC50 = 1.096 nM 8.96 Inhibition of thyroid hormone receptor beta 17467994
Thyroid hormone receptor beta IC50 = 1.096 nM 8.96 Inhibition of human thyroid hormone receptor beta 1 17524652
Thyroid hormone receptor beta IC50 = 1.1 nM 8.96 Binding affinity at human thyroid hormone receptor beta-1 expressed in CHOK1 cel... 17543524
Thyroid hormone receptor beta IC50 = 1.1 nM 8.96 Concentration required to inhibit 50% of I-T3 binding to hTR1 (Thyroid hormone r... 12699376
Thyroid hormone receptor beta IC50 = 1.1 nM 8.96 Inhibitory concentration against cloned human thyroid hormone receptor beta 1 16099653
Thyroid hormone receptor beta EC50 = 1.12 nM 8.95 Agonist activity at human thyroid hormone receptor beta expressed in CV1 cells b... 18585912
Unchecked EC50 = 1.7 nM 8.77 Activity against TRAF-alpha-1 expressed in CHOK1 cells by alkaline phosphatase r... 17543524
Thyroid hormone receptor beta EC50 = 3.5 nM 8.46 Effect on CHO-K1 cells stably transfected with Thyroid hormone receptor beta and... 12699376
Thyroid hormone receptor alpha EC50 = 4.5 nM 8.35 Agonist activity at human thyroid hormone receptor alpha expressed in CV1 cells ... 18585912
Thyroid hormone receptor alpha EC50 = 5.0 nM 8.3 Agonist activity at recombinant His6-tagged THR-alpha (unknown origin) expressed... 24712661
Thyroid hormone receptor alpha Ki = 7.18 nM 8.14 Displacement of [125I]T3 from recombinant thyroid hormone receptor alpha express... 17878314
Thyroid hormone receptor alpha Ki = 7.18 nM 8.14 Binding affinity to TRalpha1 22512468
Thyroid hormone receptor alpha Ki = 7.79 nM 8.11 Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombina... 18975928
Thyroid hormone receptor alpha EC50 = 11.0 nM 7.96 Effect on CHO-K1 cells stably transfected with Thyroid hormone receptor alpha (T... 12699376
Thyroid hormone receptor beta EC50 = 23.0 nM 7.64 Agonist activity at recombinant His6-tagged THR-beta (unknown origin) expressed ... 24712661
Thyroid hormone receptor alpha IC50 = 25.0 nM 7.6 Concentration required to inhibit 50% of I-T3 binding to hTR1 (Thyroid hormone r... 12699376

Literature References

PubMed DOI Target Context # Activities
17878314 10.1073/pnas.0702759104 Rattus norvegicus 25
17878314 10.1073/pnas.0702759104 Mus musculus 14
12699376 10.1021/jm021080f Rattus norvegicus 5
17543524 10.1016/j.bmcl.2007.05.049 Rattus norvegicus 5
18585912 10.1016/j.bmcl.2008.06.038 Thyroid hormone receptor alpha 4
18585912 10.1016/j.bmcl.2008.06.038 Thyroid hormone receptor beta 4
17543524 10.1016/j.bmcl.2007.05.049 Unchecked 3
24712661 10.1021/jm4019299 Thyroid hormone receptor beta 2
24712661 10.1021/jm4019299 Thyroid hormone receptor alpha 2
12699376 10.1021/jm021080f Thyroid hormone receptor 2
12699376 10.1021/jm021080f Thyroid hormone receptor beta 2
12699376 10.1021/jm021080f Thyroid hormone receptor alpha 2
24712661 10.1021/jm4019299 Unchecked 1
17543524 10.1016/j.bmcl.2007.05.049 Thyroid hormone receptor beta 1
16099653 10.1016/j.bmcl.2005.06.093 Thyroid hormone receptor beta 1
17524652 10.1016/j.bmc.2007.05.016 Thyroid hormone receptor beta 1
17467994 10.1016/j.bmc.2007.04.015 Thyroid hormone receptor alpha 1
17467994 10.1016/j.bmc.2007.04.015 Thyroid hormone receptor beta 1
17878314 10.1073/pnas.0702759104 Thyroid hormone receptor beta 1
17878314 10.1073/pnas.0702759104 Unchecked 1

Data from ChEMBL 36 via Core Engine