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Compound Detail

CHEMBL217250

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COc1cc(NS(=O)(=O)c2ccc3[nH]c4ccccc4c3c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL217250
Phase Preclinical
Structure Type MOL
InChI Key BMBVHLRTNSLCGK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
4.15
ALogP
5
HBA
2
HBD
89.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N2O5S
MW 412.47
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.73

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
FaDu
CHEMBL612250
 IC50 6.22 6.22 606.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
FaDu IC50 = 606.0 nM 6.22 Antiproliferative activity against human CEM cells after 72 hrs 17034133

Literature References

PubMed DOI Target Context # Activities
17034133 10.1021/jm060546h FaDu 1

Data from ChEMBL 36 via Core Engine