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Compound Detail

CHEMBL39174

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CC(C)c1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39174
Phase Preclinical
Structure Type MOL
InChI Key FDLOBNTWQDSHPF-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

444.1
MW (Da)
5.46
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.64
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16Br2O4
MW 444.12
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.16

Activity Summary

IC50 7 meas. best 10.02
EC50 4 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyroid hormone receptor beta
CHEMBL1947
 IC50 10.02 10.02 0.1 4
Thyroid hormone receptor beta
CHEMBL1947
 EC50 9.7 9.7 0.2 1
Unchecked
CHEMBL612545
 EC50 9.7 9.56 0.2 2
Thyroid hormone receptor alpha
CHEMBL1860
 EC50 9.42 9.42 0.4 1
Thyroid hormone receptor alpha
CHEMBL1860
 IC50 8.85 8.8367 1.4 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyroid hormone receptor beta IC50 = 0.095 nM 10.02 Concentration required to inhibit 50% of I-T3 binding to hTR1 (Thyroid hormone r... 12699376
Thyroid hormone receptor beta IC50 = 0.095 nM 10.02 Binding affinity at human thyroid hormone receptor beta-1 expressed in CHOK1 cel... 17543524
Thyroid hormone receptor beta IC50 = 0.0955 nM 10.02 Inhibition of human thyroid hormone receptor beta 1 17524652
Thyroid hormone receptor beta IC50 = 0.0955 nM 10.02 Inhibition of thyroid hormone receptor beta 17467994
Thyroid hormone receptor beta EC50 = 0.2 nM 9.7 Effect on CHO-K1 cells stably transfected with Thyroid hormone receptor beta and... 12699376
Unchecked EC50 = 0.2 nM 9.7 Activity against TRAFbeta expressed in CHOK1 cells by alkaline phosphatse report... 17543524
Thyroid hormone receptor alpha EC50 = 0.38 nM 9.42 Effect on CHO-K1 cells stably transfected with Thyroid hormone receptor alpha (T... 12699376
Unchecked EC50 = 0.38 nM 9.42 Activity against TRAF-alpha-1 expressed in CHOK1 cells by alkaline phosphatase r... 17543524
Thyroid hormone receptor alpha IC50 = 1.4 nM 8.85 Concentration required to inhibit 50% of I-T3 binding to hTR1 (Thyroid hormone r... 12699376
Thyroid hormone receptor alpha IC50 = 1.4 nM 8.85 Binding affinity at human thyroid hormone receptor alpha 1 expressed in CHOK1 ce... 17543524
Thyroid hormone receptor alpha IC50 = 1.549 nM 8.81 Inhibition of thyroid hormone receptor alpha 17467994

Literature References

PubMed DOI Target Context # Activities
12699376 10.1021/jm021080f Rattus norvegicus 5
17543524 10.1016/j.bmcl.2007.05.049 Unchecked 3
12699376 10.1021/jm021080f Thyroid hormone receptor alpha 2
12699376 10.1021/jm021080f Thyroid hormone receptor beta 2
12699376 10.1021/jm021080f Thyroid hormone receptor 2
17543524 10.1016/j.bmcl.2007.05.049 Thyroid hormone receptor alpha 1
17543524 10.1016/j.bmcl.2007.05.049 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

Data from ChEMBL 36 via Core Engine