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Compound Detail

CHEMBL437336

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CCn1c2ccccc2c2cc(S(=O)(=O)Nc3cc(OC)c(OC)c(OC)c3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL437336
Phase Preclinical
Structure Type MOL
InChI Key BAZZRLJFCKDQKR-UHFFFAOYSA-N
9
Targets
15
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
4.64
ALogP
6
HBA
1
HBD
78.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N2O5S
MW 440.52
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.12

Activity Summary

IC50 15 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-3
CHEMBL614176
 IC50 7.7 7.7 20.0 2
CCRF-CEM
CHEMBL382
 IC50 7.25 7.25 56.0 1
FaDu
CHEMBL612250
 IC50 7.25 7.25 56.0 1
MCF7
CHEMBL387
 IC50 7.05 7.05 89.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.05 7.05 89.0 2
PC-3
CHEMBL390
 IC50 6.7 6.7 201.0 2
Bel-7402
CHEMBL614279
 IC50 6.7 6.7 201.0 2
DU-145
CHEMBL613508
 IC50 6.22 6.22 603.0 2
DMS-79
CHEMBL614286
 IC50 5.72 5.72 1899.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-3 IC50 = 20.0 nM 7.7 Antiproliferative activity against human Molt3 cells after 72 hrs 17034133
MOLT-3 IC50 = 20.0 nM 7.7 Antiproliferative activity against human Molt3 cells 17197178
FaDu IC50 = 56.0 nM 7.25 Antiproliferative activity against human CEM cells after 72 hrs 17034133
CCRF-CEM IC50 = 56.0 nM 7.25 Cytotoxicity against human CEM cells 17197178
MCF7 IC50 = 89.0 nM 7.05 Antiproliferative activity against human MCF7 cells after 72 hrs 17034133
NON-PROTEIN TARGET IC50 = 89.0 nM 7.05 Antiproliferative activity against human DND1 cells after 72 hrs 17034133
MCF7 IC50 = 89.0 nM 7.05 Antiproliferative activity against human MCF7 cells 17197178
NON-PROTEIN TARGET IC50 = 89.0 nM 7.05 Antiproliferative activity against human DND1 cells 17197178
Bel-7402 IC50 = 201.0 nM 6.7 Antiproliferative activity against human Bel7402 cells after 72 hrs 17034133
PC-3 IC50 = 201.0 nM 6.7 Antiproliferative activity against human PC3 cells after 72 hrs 17034133
Bel-7402 IC50 = 201.0 nM 6.7 Antiproliferative activity against human Bel-7402 cells 17197178
PC-3 IC50 = 201.0 nM 6.7 Antiproliferative activity against human PC3 cells 17197178
DU-145 IC50 = 603.0 nM 6.22 Antiproliferative activity against human DU145 cells after 72 hrs 17034133
DU-145 IC50 = 603.0 nM 6.22 Antiproliferative activity against human DU145 cells 17197178
DMS-79 IC50 = 1899.0 nM 5.72 Antiproliferative activity against human DMS79 cells after 72 hrs 17034133

Literature References

PubMed DOI Target Context # Activities
17034133 10.1021/jm060546h MCF7 10
17034133 10.1021/jm060546h Bel-7402 2
17034133 10.1021/jm060546h FaDu 1
17034133 10.1021/jm060546h MOLT-3 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
17034133 10.1021/jm060546h Mus musculus 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