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Compound Detail

CHEMBL180952

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CCOC(=O)C(=O)Nc1cc(C)c(Cc2ccc3[nH]cc(C(C)C)c3c2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL180952
Phase Preclinical
Structure Type MOL
InChI Key BFROGPXPXVXAGH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
5.00
ALogP
3
HBA
2
HBD
71.2
PSA (Ų)
0.47
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 C24H28N2O3
MW 392.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.66

Activity Summary

EC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyroid hormone receptor
CHEMBL2111462
 EC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyroid hormone receptor EC50 = 18.0 nM 7.75 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