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Compound Detail

CHEMBL183170

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CC(C)c1c[nH]c2ccc(Oc3c(C(F)(F)F)cc(CCC(=O)O)cc3C(F)(F)F)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL183170
Phase Preclinical
Structure Type MOL
InChI Key NMTUNXAZFPBDHE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

459.4
MW (Da)
7.14
ALogP
2
HBA
2
HBD
62.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19F6NO3
MW 459.39
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.15

Activity Summary

EC50 1 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyroid hormone receptor
CHEMBL2111462
 EC50 8.59 8.59 2.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyroid hormone receptor EC50 = 2.6 nM 8.59 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