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Compound Detail

CHEMBL390717

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COc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)cc(Cl)c1OS(N)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL390717
Phase Preclinical
Structure Type MOL
InChI Key CXTQIESZLJUKEL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.9
MW (Da)
1.86
ALogP
9
HBA
1
HBD
136.4
PSA (Ų)
0.59
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 C17H15ClN6O4S
MW 434.87
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.15

Activity Summary

IC50 2 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 8.54 8.54 2.9 1
Steryl-sulfatase
CHEMBL3559
 IC50 6.27 6.27 536.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 2.9 nM 8.54 Inhibition of aromatase in JEG3 cell membrane 17580845
Steryl-sulfatase IC50 = 536.0 nM 6.27 Inhibition of steroid sulfatase 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