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Compound Detail

CHEMBL4570681

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O=[N+]([O-])c1ccc(S(=O)(=O)NCc2cccc(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4570681
Phase Preclinical
Structure Type MOL
InChI Key GNTXOOFXZNWJCL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

506.5
MW (Da)
2.46
ALogP
8
HBA
2
HBD
178.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N4O8S2
MW 506.52
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.04

Activity Summary

IC50 2 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 6.43 6.43 370.0 1
T47D
CHEMBL614361
 IC50 4.41 4.41 39290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 370.0 nM 6.43 Inhibition of recombinant human aromatase expressed in baculovirus infected inse... 31416738
T47D IC50 = 39290.0 nM 4.41 Cytotoxicity against human T47D cells assessed as reduction in cell growth measu... 31416738

Literature References

PubMed DOI Target Context # Activities
31416738 10.1016/j.bmc.2019.08.001 Aromatase 2
31416738 10.1016/j.bmc.2019.08.001 T47D 1
31416738 10.1016/j.bmc.2019.08.001 MRC5 1
31416738 10.1016/j.bmc.2019.08.001 Unchecked 1

Data from ChEMBL 36 via Core Engine