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Compound Detail

CHEMBL360137

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CCOC(=O)C(=O)Nc1cc(Br)c(Oc2ccc3[nH]cc(C(C)C)c3c2)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL360137
Phase Preclinical
Structure Type MOL
InChI Key ZBVNPCFXNQADQY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

524.2
MW (Da)
6.11
ALogP
4
HBA
2
HBD
80.4
PSA (Ų)
0.31
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 C21H20Br2N2O4
MW 524.21
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.68

Activity Summary

EC50 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyroid hormone receptor
CHEMBL2111462
 EC50 8.92 8.92 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyroid hormone receptor EC50 = 1.2 nM 8.92 Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells 15780617

Literature References

PubMed DOI Target Context # Activities
15780617 10.1016/j.bmcl.2005.02.028 Thyroid hormone receptor 1

Data from ChEMBL 36 via Core Engine