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Compound Detail

CHEMBL597403

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CC(C)(C#N)c1cc(Cn2cncn2)cc(-c2ccc(OS(N)(=O)=O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL597403
Phase Preclinical
Structure Type MOL
InChI Key XBKVGIKWABZDMT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
2.38
ALogP
7
HBA
1
HBD
123.9
PSA (Ų)
0.68
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 C19H19N5O3S
MW 397.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.31

Activity Summary

IC50 1 meas. best 7.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 7.76 7.76 17.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 17.5 nM 7.76 Inhibition of aromatase in human JEG3 cells by scintillation spectrometry 20148564

Literature References

PubMed DOI Target Context # Activities
20148564 10.1021/jm901705h Aromatase 1
20148564 10.1021/jm901705h Steryl-sulfatase 1

Data from ChEMBL 36 via Core Engine