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

CHEMBL4531367

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
COc1ccc(S(=O)(=O)NCc2cccc(CNS(=O)(=O)c3ccc(OC)cc3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4531367
Phase Preclinical
Structure Type MOL
InChI Key OSBRWGNZHULREZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
2.66
ALogP
6
HBA
2
HBD
110.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N2O6S2
MW 476.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.79

Activity Summary

IC50 2 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 4.94 4.94 11600.0 1
T47D
CHEMBL614361
 IC50 4.12 4.12 75270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 11600.0 nM 4.94 Inhibition of recombinant human aromatase expressed in baculovirus infected inse... 31416738
T47D IC50 = 75270.0 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