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Compound Detail

CHEMBL5405427

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COc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3ncn4C3CCCC3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5405427
Phase Preclinical
Structure Type MOL
InChI Key KYEMSCKEEDIEPK-UHFFFAOYSA-N
13
Targets
13
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
2.46
ALogP
8
HBA
0
HBD
93.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N6O3S
MW 442.55
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.39

Activity Summary

IC50 13 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.57 5.57 2700.0 1
SNU-423
CHEMBL1075584
 IC50 5.17 5.17 6800.0 1
SNU-398
CHEMBL614454
 IC50 5.16 5.16 6900.0 1
Huh-7
CHEMBL614039
 IC50 5.15 5.15 7100.0 1
MCF7
CHEMBL387
 IC50 5.07 5.07 8600.0 1
Mahlavu
CHEMBL4296473
 IC50 5.05 5.05 9000.0 1
Unchecked
CHEMBL612545
 IC50 5.0 5.0 10100.0 1
HCT-116
CHEMBL394
 IC50 4.98 4.98 10400.0 1
SNU-387
CHEMBL1075583
 IC50 4.8 4.8 15800.0 1
SNU-449
CHEMBL1075585
 IC50 4.7 4.7 20000.0 1
SNU-475
CHEMBL1075586
 IC50 4.24 4.24 57500.0 1
Hep 3B2
CHEMBL4296437
 IC50 4.14 4.14 71800.0 1
PLC
CHEMBL613522
 IC50 4.07 4.07 84600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 2700.0 nM 5.57 Cytotoxicity against human HepG2 cells assessed as cell growth inhibition incuba... 38107180
SNU-423 IC50 = 6800.0 nM 5.17 Cytotoxicity against human SNU-423 cells assessed as cell growth inhibition incu... 38107180
SNU-398 IC50 = 6900.0 nM 5.16 Cytotoxicity against human SNU-398 cells assessed as cell growth inhibition incu... 38107180
Huh-7 IC50 = 7100.0 nM 5.15 Cytotoxicity against human Huh-7 cells assessed as cell growth inhibition incuba... 38107180
MCF7 IC50 = 8600.0 nM 5.07 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 38107180
Mahlavu IC50 = 9000.0 nM 5.05 Cytotoxicity against human Mahlavu cells assessed as cell growth inhibition incu... 38107180
Unchecked IC50 = 10100.0 nM 5.0 Cytotoxicity against human FOCUS cells assessed as cell growth inhibition incuba... 38107180
HCT-116 IC50 = 10400.0 nM 4.98 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 38107180
SNU-387 IC50 = 15800.0 nM 4.8 Cytotoxicity against human SNU-387 cells assessed as cell growth inhibition incu... 38107180
SNU-449 IC50 = 20000.0 nM 4.7 Cytotoxicity against human SNU-449 cells assessed as cell growth inhibition incu... 38107180
SNU-475 IC50 = 57500.0 nM 4.24 Cytotoxicity against human SNU-475 cells assessed as cell growth inhibition incu... 38107180
Hep 3B2 IC50 = 71800.0 nM 4.14 Cytotoxicity against human Hep3B cells assessed as cell growth inhibition incuba... 38107180
PLC IC50 = 84600.0 nM 4.07 Cytotoxicity against human PLC cells assessed as cell growth inhibition incubate... 38107180

Literature References

PubMed DOI Target Context # Activities
38107180 10.1039/d3md00440f Huh-7 1
38107180 10.1039/d3md00440f HCT-116 1
38107180 10.1039/d3md00440f MCF7 1
38107180 10.1039/d3md00440f HepG2 1
38107180 10.1039/d3md00440f Hep 3B2 1
38107180 10.1039/d3md00440f PLC 1
38107180 10.1039/d3md00440f Mahlavu 1
38107180 10.1039/d3md00440f Unchecked 1
38107180 10.1039/d3md00440f SNU-475 1
38107180 10.1039/d3md00440f SNU-182 1
38107180 10.1039/d3md00440f SNU-387 1
38107180 10.1039/d3md00440f SNU-398 1
38107180 10.1039/d3md00440f SNU-423 1
38107180 10.1039/d3md00440f SNU-449 1

Data from ChEMBL 36 via Core Engine