Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4446561

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=S(=O)(Nc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4446561
Phase Preclinical
Structure Type MOL
InChI Key ZHNBKVNGLIQVFB-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

457.4
MW (Da)
4.60
ALogP
4
HBA
2
HBD
92.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14Cl2N2O4S2
MW 457.36
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.20

Activity Summary

IC50 3 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 6.11 6.11 780.0 1
MRC5
CHEMBL614181
 IC50 4.2 4.2 63100.0 1
T47D
CHEMBL614361
 IC50 4.06 4.06 87220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 780.0 nM 6.11 Inhibition of recombinant human aromatase expressed in baculovirus infected inse... 31416738
MRC5 IC50 = 63100.0 nM 4.2 Cytotoxicity against human MRC5 cells assessed as reduction in cell growth measu... 31416738
T47D IC50 = 87220.0 nM 4.06 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