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Compound Detail

CHEMBL4282649

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CCOC(=O)/C=C/c1c(NS(=O)(=O)c2cccs2)cc2c(c1OC)OCCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4282649
Phase Preclinical
Structure Type MOL
InChI Key DUMIRHNRJJONNL-VOTSOKGWSA-N
17
Targets
20
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
2.91
ALogP
8
HBA
1
HBD
100.2
PSA (Ų)
0.54
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 C18H19NO7S2
MW 425.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.11

Activity Summary

IC50 18 meas. best 4.86
Kd 2 meas. best 4.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NSCLC
CHEMBL612554
 IC50 4.86 4.86 13700.0 1
Non-small cell lung cancer cell line
CHEMBL615002
 IC50 4.6 4.2867 25000.0 3
Connector enhancer of kinase suppressor of ras 1
CHEMBL4296242
 Kd 4.44 4.44 36000.0 2
NCI-H1993
CHEMBL1075527
 IC50 4.26 4.26 55100.0 1
NCI-H23
CHEMBL614997
 IC50 4.26 4.26 55100.0 1
NCI-H157
CHEMBL614783
 IC50 4.26 4.26 55100.0 1
NCI-H1944
CHEMBL4296390
 IC50 4.26 4.26 55100.0 1
NCI-H1373
CHEMBL4296389
 IC50 4.26 4.26 55100.0 1
HCC515
CHEMBL4296386
 IC50 4.26 4.26 55100.0 1
HCC44
CHEMBL4296385
 IC50 4.26 4.26 55100.0 1
A549
CHEMBL392
 IC50 4.26 4.26 55100.0 1
NCI-H2122
CHEMBL1075533
 IC50 4.26 4.26 55100.0 1
NCI-H1792
CHEMBL1075525
 IC50 4.26 4.26 55100.0 1
HCC95
CHEMBL4296387
 IC50 4.0 4.0 100000.0 1
NCI-H1975
CHEMBL614348
 IC50 4.0 4.0 100000.0 1
NCI-H226
CHEMBL614740
 IC50 4.0 4.0 100000.0 1
NCI-H661
CHEMBL1075544
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NSCLC IC50 = 13700.0 nM 4.86 Antiproliferative activity against human NSCLC cells expressing mutant KRAS asse... -
Non-small cell lung cancer cell line IC50 = 25000.0 nM 4.6 Growth inhibition of human NSCLC expressing mutant KRAS assessed as inhibition o... -
Connector enhancer of kinase suppressor of ras 1 Kd = 36000.0 nM 4.44 Binding affinity to N-terminal GST-tagged CNK PHD (unknown origin) by SPR assay -
Connector enhancer of kinase suppressor of ras 1 Kd = 36000.0 nM 4.44 Binding affinity to N-terminal GST tagged CNK PH domain (unknown origin) by SPR ... -
NCI-H157 IC50 = 55100.0 nM 4.26 Growth inhibition of human NCI-H157 cells expressing mutant KRAS incubated for 7... -
HCC515 IC50 = 55100.0 nM 4.26 Growth inhibition of human HCC515 cells expressing mutant KRAS incubated for 72 ... -
NCI-H1944 IC50 = 55100.0 nM 4.26 Growth inhibition of human NCI-H1944 cells expressing mutant KRAS incubated for ... -
NCI-H1373 IC50 = 55100.0 nM 4.26 Growth inhibition of human NCI-H1373 cells expressing mutant KRAS incubated for ... -
HCC44 IC50 = 55100.0 nM 4.26 Growth inhibition of human HCC44 cells expressing mutant KRAS incubated for 72 h... -
NCI-H1792 IC50 = 55100.0 nM 4.26 Growth inhibition of human NCI-H1792 cells expressing mutant KRAS incubated for ... -
NCI-H23 IC50 = 55100.0 nM 4.26 Growth inhibition of human NCI-H23 cells expressing mutant KRAS incubated for 72... -
NCI-H2122 IC50 = 55100.0 nM 4.26 Growth inhibition of human NCI-H2122 cells expressing mutant KRAS incubated for ... -
Non-small cell lung cancer cell line IC50 = 55100.0 nM 4.26 Growth inhibition of human NSCLC expressing wild type KRAS -
A549 IC50 = 55100.0 nM 4.26 Growth inhibition of human A549 cells expressing mutant KRAS incubated for 72 hr... -
NCI-H1993 IC50 = 55100.0 nM 4.26 Growth inhibition of human NCI-H1993 cells expressing mutant KRAS incubated for ... -
NCI-H661 IC50 = 100000.0 nM 4.0 Growth inhibition of human NCI-H661 cells expressing wild type KRAS incubated fo... -
NCI-H226 IC50 = 100000.0 nM 4.0 Growth inhibition of human NCI-H226 cells expressing wild type KRAS incubated fo... -
NCI-H1975 IC50 = 100000.0 nM 4.0 Growth inhibition of human NCI-H1975 cells expressing wild type KRAS incubated f... -
HCC95 IC50 = 100000.0 nM 4.0 Growth inhibition of human HCC95 cells expressing wild type KRAS incubated for 7... -
Non-small cell lung cancer cell line IC50 = 100000.0 nM 4.0 Growth inhibition of human NSCLC expressing mutant KRAS -

Data from ChEMBL 36 via Core Engine