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Compound Detail

CHEMBL599239

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N#Cc1ccc(Cn2cncn2)cc1-c1ccc(Cl)c(OS(N)(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL599239
Phase Preclinical
Structure Type MOL
InChI Key YJPAGZJYDGUEEF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

389.8
MW (Da)
2.10
ALogP
7
HBA
1
HBD
123.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12ClN5O3S
MW 389.82
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.77

Activity Summary

IC50 1 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 9.46 9.46 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 0.35 nM 9.46 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