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Compound Detail

CHEMBL226737

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N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(C#N)c2)n2cnnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL226737
Phase Preclinical
Structure Type MOL
InChI Key RFINSJAXRAPBSS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
1.07
ALogP
9
HBA
1
HBD
150.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13N7O3S
MW 395.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.28

Activity Summary

IC50 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 7.57 7.57 27.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 27.0 nM 7.57 Inhibition of aromatase in JEG3 cell membrane 17580845

Literature References

PubMed DOI Target Context # Activities
17580845 10.1021/jm061462b Aromatase 1
17580845 10.1021/jm061462b Steryl-sulfatase 1

Data from ChEMBL 36 via Core Engine