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Compound Detail

CHEMBL479737

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NS(=O)(=O)Oc1cccc(C(c2cccc(OS(N)(=O)=O)c2)n2cncn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL479737
Phase Preclinical
Structure Type MOL
InChI Key ISQXIINUBJLKNH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
0.08
ALogP
9
HBA
2
HBD
169.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15N5O6S2
MW 425.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.86

Activity Summary

IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 7.0 7.0 99.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 99.0 nM 7.0 Inhibition of aromatase activity in human JEG3 cells 18590272

Literature References

PubMed DOI Target Context # Activities
18590272 10.1021/jm800168s Aromatase 1
18590272 10.1021/jm800168s Steryl-sulfatase 1

Data from ChEMBL 36 via Core Engine