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Compound Detail

CHEMBL110158

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Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(C#Cc2ccc(N)cc2)c(O)c(C(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL110158
Phase Preclinical
Structure Type MOL
InChI Key RGPPXBMUCFRACH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
5.17
ALogP
4
HBA
3
HBD
92.8
PSA (Ų)
0.36
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 C28H29NO4
MW 443.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.07

Activity Summary

Kd 2 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyroid hormone receptor beta
CHEMBL1947
 Kd 7.05 7.05 90.0 1
Thyroid hormone receptor alpha
CHEMBL1860
 Kd 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyroid hormone receptor beta Kd = 90.0 nM 7.05 Binding affinity against human Thyroid hormone receptor beta 1 (hTRbeta1) using ... 12109914
Thyroid hormone receptor alpha Kd = 330.0 nM 6.48 Binding affinity against human Thyroid hormone receptor alpha-1 (hTRalpha1) usin... 12109914

Literature References

PubMed DOI Target Context # Activities
12109914 10.1021/jm0201013 Thyroid hormone receptor beta 2
12109914 10.1021/jm0201013 Thyroid hormone receptor alpha 1

Data from ChEMBL 36 via Core Engine