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Compound Detail

CHEMBL385606

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CCn1c2ccccc2c2cc(S(=O)(=O)Nc3ccc(OC)cc3OC)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385606
Phase Preclinical
Structure Type MOL
InChI Key VMAWVYSOTIIZJN-UHFFFAOYSA-N
8
Targets
14
Activities
1
Assay Types
0
PK Parameters
15
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 -1.41

Activity Summary

IC50 14 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.32 7.32 48.0 2
MOLT-3
CHEMBL614176
 IC50 7.32 7.32 48.0 2
CCRF-CEM
CHEMBL382
 IC50 7.24 7.24 57.0 1
FaDu
CHEMBL612250
 IC50 7.24 7.24 57.0 1
Bel-7402
CHEMBL614279
 IC50 7.02 7.02 96.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.92 6.92 120.0 2
PC-3
CHEMBL390
 IC50 6.84 6.84 144.0 2
DU-145
CHEMBL613508
 IC50 6.84 6.84 144.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-3 IC50 = 48.0 nM 7.32 Antiproliferative activity against human Molt3 cells after 72 hrs 17034133
MCF7 IC50 = 48.0 nM 7.32 Antiproliferative activity against human MCF7 cells after 72 hrs 17034133
MOLT-3 IC50 = 48.0 nM 7.32 Antiproliferative activity against human Molt3 cells 17197178
MCF7 IC50 = 48.0 nM 7.32 Antiproliferative activity against human MCF7 cells 17197178
FaDu IC50 = 57.0 nM 7.24 Antiproliferative activity against human CEM cells after 72 hrs 17034133
CCRF-CEM IC50 = 57.0 nM 7.24 Cytotoxicity against human CEM cells 17197178
Bel-7402 IC50 = 96.0 nM 7.02 Antiproliferative activity against human Bel7402 cells after 72 hrs 17034133
Bel-7402 IC50 = 96.0 nM 7.02 Antiproliferative activity against human Bel-7402 cells 17197178
NON-PROTEIN TARGET IC50 = 120.0 nM 6.92 Antiproliferative activity against human DND1 cells after 72 hrs 17034133
NON-PROTEIN TARGET IC50 = 120.0 nM 6.92 Antiproliferative activity against human DND1 cells 17197178
DU-145 IC50 = 144.0 nM 6.84 Antiproliferative activity against human DU145 cells after 72 hrs 17034133
PC-3 IC50 = 144.0 nM 6.84 Antiproliferative activity against human PC3 cells after 72 hrs 17034133
DU-145 IC50 = 144.0 nM 6.84 Antiproliferative activity against human DU145 cells 17197178
PC-3 IC50 = 144.0 nM 6.84 Antiproliferative activity against human PC3 cells 17197178

Literature References

PubMed DOI Target Context # Activities
17034133 10.1021/jm060546h FaDu 1
17034133 10.1021/jm060546h MOLT-3 1
17034133 10.1021/jm060546h Bel-7402 1
17034133 10.1021/jm060546h MCF7 1
17034133 10.1021/jm060546h DU-145 1
17034133 10.1021/jm060546h PC-3 1
17034133 10.1021/jm060546h NON-PROTEIN TARGET 1
17034133 10.1021/jm060546h DMS-79 1
17197178 10.1016/j.bmcl.2006.12.034 CCRF-CEM 1
17197178 10.1016/j.bmcl.2006.12.034 MOLT-3 1
17197178 10.1016/j.bmcl.2006.12.034 Bel-7402 1
17197178 10.1016/j.bmcl.2006.12.034 MCF7 1
17197178 10.1016/j.bmcl.2006.12.034 DU-145 1
17197178 10.1016/j.bmcl.2006.12.034 PC-3 1
17197178 10.1016/j.bmcl.2006.12.034 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine