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Compound Detail

CHEMBL3261334

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CC(C)c1cc(Cc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3261334
Phase Preclinical
Structure Type MOL
InChI Key LWMPMTQXFCDBBA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

447.3
MW (Da)
1.91
ALogP
8
HBA
1
HBD
126.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16Cl2N6O3
MW 447.28
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.18

Activity Summary

EC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyroid hormone receptor beta
CHEMBL1947
 EC50 6.85 6.85 140.0 1
Thyroid hormone receptor alpha
CHEMBL1860
 EC50 5.9 5.9 1250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyroid hormone receptor beta EC50 = 140.0 nM 6.85 Agonist activity at recombinant His6-tagged THR-beta (unknown origin) expressed ... 24712661
Thyroid hormone receptor alpha EC50 = 1250.0 nM 5.9 Agonist activity at recombinant His6-tagged THR-alpha (unknown origin) expressed... 24712661

Literature References

PubMed DOI Target Context # Activities
24712661 10.1021/jm4019299 Thyroid hormone receptor beta 2
24712661 10.1021/jm4019299 Thyroid hormone receptor alpha 2
24712661 10.1021/jm4019299 Unchecked 1

Data from ChEMBL 36 via Core Engine