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Compound Detail

CHEMBL4287729

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CCOC(=O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1OC)OCCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4287729
Phase Preclinical
Structure Type MOL
InChI Key PKVCRBABAAHTTR-VOTSOKGWSA-N
11
Targets
11
Activities
1
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 -1.00

Activity Summary

IC50 11 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1792
CHEMBL1075525
 IC50 4.0 4.0 100000.0 1
NCI-H1993
CHEMBL1075527
 IC50 4.0 4.0 100000.0 1
NCI-H2122
CHEMBL1075533
 IC50 4.0 4.0 100000.0 1
A549
CHEMBL392
 IC50 4.0 4.0 100000.0 1
HCC44
CHEMBL4296385
 IC50 4.0 4.0 100000.0 1
HCC515
CHEMBL4296386
 IC50 4.0 4.0 100000.0 1
NCI-H1373
CHEMBL4296389
 IC50 4.0 4.0 100000.0 1
NCI-H1944
CHEMBL4296390
 IC50 4.0 4.0 100000.0 1
NCI-H157
CHEMBL614783
 IC50 4.0 4.0 100000.0 1
NCI-H23
CHEMBL614997
 IC50 4.0 4.0 100000.0 1
Non-small cell lung cancer cell line
CHEMBL615002
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1993 IC50 = 100000.0 nM 4.0 Growth inhibition of human NCI-H1993 cells expressing mutant KRAS incubated for ... -
A549 IC50 = 100000.0 nM 4.0 Growth inhibition of human A549 cells expressing mutant KRAS incubated for 72 hr... -
NCI-H157 IC50 = 100000.0 nM 4.0 Growth inhibition of human NCI-H157 cells expressing mutant KRAS incubated for 7... -
HCC515 IC50 = 100000.0 nM 4.0 Growth inhibition of human HCC515 cells expressing mutant KRAS incubated for 72 ... -
NCI-H1944 IC50 = 100000.0 nM 4.0 Growth inhibition of human NCI-H1944 cells expressing mutant KRAS incubated for ... -
NCI-H1373 IC50 = 100000.0 nM 4.0 Growth inhibition of human NCI-H1373 cells expressing mutant KRAS incubated for ... -
HCC44 IC50 = 100000.0 nM 4.0 Growth inhibition of human HCC44 cells expressing mutant KRAS incubated for 72 h... -
NCI-H1792 IC50 = 100000.0 nM 4.0 Growth inhibition of human NCI-H1792 cells expressing mutant KRAS incubated for ... -
NCI-H23 IC50 = 100000.0 nM 4.0 Growth inhibition of human NCI-H23 cells expressing mutant KRAS incubated for 72... -
NCI-H2122 IC50 = 100000.0 nM 4.0 Growth inhibition of human NCI-H2122 cells expressing mutant KRAS incubated for ... -
Non-small cell lung cancer cell line IC50 = 100000.0 nM 4.0 Growth inhibition of human NSCLC expressing wild type KRAS -

Data from ChEMBL 36 via Core Engine