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Compound Detail

CHEMBL4448018

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Nc1cccc(S(=O)(=O)NCc2cccc(CNS(=O)(=O)c3cccc(N)c3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4448018
Phase Preclinical
Structure Type MOL
InChI Key OVSIDKQXNOTAPR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
1.81
ALogP
6
HBA
4
HBD
144.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4O4S2
MW 446.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.91

Activity Summary

IC50 2 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 5.48 5.48 3300.0 1
T47D
CHEMBL614361
 IC50 4.04 4.04 90610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 3300.0 nM 5.48 Inhibition of recombinant human aromatase expressed in baculovirus infected inse... 31416738
T47D IC50 = 90610.0 nM 4.04 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