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Compound Detail

CHEMBL4288751

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CCOC(=O)/C=C/c1c(NS(=O)(=O)c2cccs2)cc2c(c1OC)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4288751
Phase Preclinical
Structure Type MOL
InChI Key KMEFNZHCZHNNGO-VOTSOKGWSA-N
14
Targets
19
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
2.86
ALogP
8
HBA
1
HBD
100.2
PSA (Ų)
0.55
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 C17H17NO7S2
MW 411.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.92

Activity Summary

IC50 17 meas. best 7.6
Kd 2 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NSCLC
CHEMBL612554
 IC50 7.6 6.95 25.0 2
NCI-H1792
CHEMBL1075525
 IC50 6.3 6.3 500.0 1
NCI-H1993
CHEMBL1075527
 IC50 6.3 6.3 500.0 1
NCI-H2122
CHEMBL1075533
 IC50 6.3 6.3 500.0 1
A549
CHEMBL392
 IC50 6.3 5.91 500.0 2
HCC44
CHEMBL4296385
 IC50 6.3 6.3 500.0 1
HCC515
CHEMBL4296386
 IC50 6.3 6.3 500.0 1
NCI-H1373
CHEMBL4296389
 IC50 6.3 6.3 500.0 1
NCI-H1944
CHEMBL4296390
 IC50 6.3 6.3 500.0 1
NCI-H157
CHEMBL614783
 IC50 6.3 6.3 500.0 1
NCI-H23
CHEMBL614997
 IC50 6.3 6.3 500.0 1
Non-small cell lung cancer cell line
CHEMBL615002
 IC50 6.16 5.455 690.0 2
Connector enhancer of kinase suppressor of ras 1
CHEMBL4296242
 IC50 6.0 6.0 1000.0 1
NCI-H1573
CHEMBL1075515
 IC50 5.3 5.3 5000.0 1
Connector enhancer of kinase suppressor of ras 1
CHEMBL4296242
 Kd 5.1 5.1 7900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NSCLC IC50 = 25.0 nM 7.6 Antiproliferative activity against human NSCLC cells expressing mutant KRAS asse... -
NSCLC IC50 = 500.0 nM 6.3 Antiproliferative activity against human NSCLC cells expressing mutant KRAS asse... -
A549 IC50 = 500.0 nM 6.3 Growth inhibition of human A549 cells expressing mutant KRAS incubated for 72 hr... -
NCI-H1993 IC50 = 500.0 nM 6.3 Growth inhibition of human NCI-H1993 cells expressing mutant KRAS incubated for ... -
NCI-H157 IC50 = 500.0 nM 6.3 Growth inhibition of human NCI-H157 cells expressing mutant KRAS incubated for 7... -
HCC515 IC50 = 500.0 nM 6.3 Growth inhibition of human HCC515 cells expressing mutant KRAS incubated for 72 ... -
NCI-H1944 IC50 = 500.0 nM 6.3 Growth inhibition of human NCI-H1944 cells expressing mutant KRAS incubated for ... -
NCI-H1373 IC50 = 500.0 nM 6.3 Growth inhibition of human NCI-H1373 cells expressing mutant KRAS incubated for ... -
HCC44 IC50 = 500.0 nM 6.3 Growth inhibition of human HCC44 cells expressing mutant KRAS incubated for 72 h... -
NCI-H1792 IC50 = 500.0 nM 6.3 Growth inhibition of human NCI-H1792 cells expressing mutant KRAS incubated for ... -
NCI-H23 IC50 = 500.0 nM 6.3 Growth inhibition of human NCI-H23 cells expressing mutant KRAS incubated for 72... -
NCI-H2122 IC50 = 500.0 nM 6.3 Growth inhibition of human NCI-H2122 cells expressing mutant KRAS incubated for ... -
Non-small cell lung cancer cell line IC50 = 690.0 nM 6.16 Growth inhibition of human NSCLC expressing mutant KRAS assessed as inhibition o... -
Connector enhancer of kinase suppressor of ras 1 IC50 = 1000.0 nM 6.0 Competitive inhibition of CNK1 (unknown origin) binding to PIP3 (unknown origin)... -
A549 IC50 = 3000.0 nM 5.52 Growth inhibition of human A549 cells incubated for 3 days -
NCI-H1573 IC50 = 5000.0 nM 5.3 Growth inhibition of human NCI-H1573 cells expressing wild type KRAS incubated f... -
Connector enhancer of kinase suppressor of ras 1 Kd = 7900.0 nM 5.1 Binding affinity to N-terminal GST tagged CNK PH domain (unknown origin) by SPR ... -
Connector enhancer of kinase suppressor of ras 1 Kd = 7900.0 nM 5.1 Binding affinity to N-terminal GST-tagged CNK PHD (unknown origin) by SPR assay -
Non-small cell lung cancer cell line IC50 = 18000.0 nM 4.75 Growth inhibition of human NSCLC expressing mutant KRAS assessed as inhibition o... -

Data from ChEMBL 36 via Core Engine