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Compound Detail

CHEMBL379274

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CCOC(=O)c1cn(C)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL379274
Phase Preclinical
Structure Type MOL
InChI Key GHRYZTKRVICZMO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
5.08
ALogP
7
HBA
0
HBD
60.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N2O4S
MW 476.60
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor IC50 = 5000.0 nM 5.3 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