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Compound Detail

CHEMBL4556427

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O=S(=O)(NCc1cccc(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1)c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4556427
Phase Preclinical
Structure Type MOL
InChI Key HWNJHLUAOVPDEN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

552.5
MW (Da)
4.68
ALogP
4
HBA
2
HBD
92.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18F6N2O4S2
MW 552.52
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.95

Activity Summary

IC50 3 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 6.37 6.37 430.0 1
MRC5
CHEMBL614181
 IC50 4.13 4.13 74590.0 1
T47D
CHEMBL614361
 IC50 4.12 4.12 75380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 430.0 nM 6.37 Inhibition of recombinant human aromatase expressed in baculovirus infected inse... 31416738
MRC5 IC50 = 74590.0 nM 4.13 Cytotoxicity against human MRC5 cells assessed as reduction in cell growth measu... 31416738
T47D IC50 = 75380.0 nM 4.12 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