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Compound Detail

CHEMBL557

DETROTHYRONINE
🧪 Phase II
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🧪 Phase II
N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL557
Name DETROTHYRONINE
Phase Phase II
Structure Type MOL
InChI Key AUYYCJSJGJYCDS-GFCCVEGCSA-N

Known Names

Detrothyronine Detrotironina DT-3 NSC-46046 Rathyronine, (r)-
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
5
Known Names
1
Indications

Molecular Properties

651.0
MW (Da)
3.95
ALogP
4
HBA
3
HBD
92.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula C15H12I3NO4
MW 650.98
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.63

Indications

Heart Failure

Activity Summary

IC50 7 meas. best 9.62
EC50 2 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyroid hormone receptor alpha
CHEMBL1860
 IC50 9.62 9.62 0.2 3
Thyroid hormone receptor beta
CHEMBL1947
 IC50 9.59 9.5867 0.3 3
Thyroid hormone receptor alpha
CHEMBL1860
 EC50 8.89 8.89 1.3 1
Thyroid hormone receptor beta
CHEMBL1947
 EC50 8.46 8.46 3.5 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyroid hormone receptor alpha IC50 = 0.24 nM 9.62 Concentration required to inhibit 50% of I-T3 binding to hTR1 (Thyroid hormone r... 12699376
Thyroid hormone receptor alpha IC50 = 0.24 nM 9.62 Inhibition of human TR-alpha-1 by radioligand binding assay 16338239
Thyroid hormone receptor alpha IC50 = 0.2399 nM 9.62 Inhibition of thyroid hormone receptor alpha 17467994
Thyroid hormone receptor beta IC50 = 0.26 nM 9.59 Concentration required to inhibit 50% of I-T3 binding to hTR1 (Thyroid hormone r... 12699376
Thyroid hormone receptor beta IC50 = 0.26 nM 9.59 Inhibition of human TR-beta-1 by radioligand binding assay 16338239
Thyroid hormone receptor beta IC50 = 0.263 nM 9.58 Inhibition of thyroid hormone receptor beta 17467994
Thyroid hormone receptor alpha EC50 = 1.3 nM 8.89 Efficacy against TRAF-alpha-1 reporter cells 16338239
Thyroid hormone receptor beta EC50 = 3.5 nM 8.46 Efficacy against TRAF-beta-1 reporter cells 16338239
Glutamate NMDA receptor IC50 = 1500.0 nM 5.82 Ability to displace [3H]L-689560 from NMDA receptor glycine site in rat brain me... -

Literature References

PubMed DOI Target Context # Activities
12699376 10.1021/jm021080f Rattus norvegicus 5
16338239 10.1016/j.bmcl.2005.11.077 Thyroid hormone receptor alpha 3
16338239 10.1016/j.bmcl.2005.11.077 Thyroid hormone receptor beta 3
- 10.1016/0960-894X(96)00187-4 Glutamate NMDA receptor 1
12699376 10.1021/jm021080f Thyroid hormone receptor alpha 1
12699376 10.1021/jm021080f Thyroid hormone receptor beta 1
12699376 10.1021/jm021080f Thyroid hormone receptor 1
16338239 10.1016/j.bmcl.2005.11.077 Thyroid hormone receptor 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