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Compound Detail

CHEMBL216991

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CCn1c2ccccc2c2cc(NS(=O)(=O)c3cc(OC)ccc3OC)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216991
Phase Preclinical
Structure Type MOL
InChI Key BDVADHAVTYSASV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
4.63
ALogP
5
HBA
1
HBD
69.6
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 C22H22N2O4S
MW 410.50
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.46

Activity Summary

IC50 2 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 7.21 7.21 61.0 1
FaDu
CHEMBL612250
 IC50 6.22 6.22 603.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 61.0 nM 7.21 Antiproliferative activity against human CEM cells 17482458
FaDu IC50 = 603.0 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
17482458 10.1016/j.bmcl.2007.04.048 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine