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Compound Detail

CHEMBL4444996

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N#Cc1ccc(S(=O)(=O)NCc2cccc(CNS(=O)(=O)c3ccc(C#N)cc3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4444996
Phase Preclinical
Structure Type MOL
InChI Key FLIABBLCFSYQPY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

466.5
MW (Da)
2.39
ALogP
6
HBA
2
HBD
139.9
PSA (Ų)
0.52
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 C22H18N4O4S2
MW 466.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.08

Activity Summary

IC50 2 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 6.8 6.8 160.0 1
T47D
CHEMBL614361
 IC50 4.16 4.16 69280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 160.0 nM 6.8 Inhibition of recombinant human aromatase expressed in baculovirus infected inse... 31416738
T47D IC50 = 69280.0 nM 4.16 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