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Compound Detail

CHEMBL209836

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CCOC(=O)c1cn(Cc2ccccc2OC)c2sc(-c3ccc(OC)cc3)c(C)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL209836
Phase Preclinical
Structure Type MOL
InChI Key WIRZPBIHVGHYQU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
5.28
ALogP
7
HBA
0
HBD
66.8
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25NO5S
MW 463.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.86

Activity Summary

IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor IC50 = 10000.0 nM 5.0 Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expre... 16789738

Literature References

PubMed DOI Target Context # Activities
16789738 10.1021/jm0512894 Gonadotropin-releasing hormone receptor 1

Data from ChEMBL 36 via Core Engine