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Compound Detail

CHEMBL4278527

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COc1c(/C=C/C(=O)N2CCN(C)CC2)c(NS(=O)(=O)c2cccs2)cc2c1OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4278527
Phase Preclinical
Structure Type MOL
InChI Key RNWUTTNLIXDGJP-AATRIKPKSA-N
17
Targets
22
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
2.07
ALogP
8
HBA
1
HBD
97.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N3O6S2
MW 465.55
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.16

Activity Summary

IC50 20 meas. best 6.92
Kd 2 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NSCLC
CHEMBL612554
 IC50 6.92 6.57 120.0 2
NCI-H1993
CHEMBL1075527
 IC50 5.39 5.39 4100.0 1
Non-small cell lung cancer cell line
CHEMBL615002
 IC50 5.39 4.9925 4100.0 4
NCI-H23
CHEMBL614997
 IC50 5.39 5.39 4100.0 1
NCI-H157
CHEMBL614783
 IC50 5.39 5.39 4100.0 1
NCI-H1944
CHEMBL4296390
 IC50 5.39 5.39 4100.0 1
NCI-H1373
CHEMBL4296389
 IC50 5.39 5.39 4100.0 1
HCC515
CHEMBL4296386
 IC50 5.39 5.39 4100.0 1
HCC44
CHEMBL4296385
 IC50 5.39 5.39 4100.0 1
A549
CHEMBL392
 IC50 5.39 5.39 4100.0 1
NCI-H2122
CHEMBL1075533
 IC50 5.39 5.39 4100.0 1
NCI-H1792
CHEMBL1075525
 IC50 5.39 5.39 4100.0 1
Connector enhancer of kinase suppressor of ras 1
CHEMBL4296242
 Kd 4.6 4.6 25000.0 2
HCC95
CHEMBL4296387
 IC50 4.47 4.47 33700.0 1
NCI-H1975
CHEMBL614348
 IC50 4.47 4.47 33700.0 1
NCI-H226
CHEMBL614740
 IC50 4.47 4.47 33700.0 1
NCI-H661
CHEMBL1075544
 IC50 4.47 4.47 33700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NSCLC IC50 = 120.0 nM 6.92 Antiproliferative activity against human NSCLC cells expressing mutant KRAS asse... -
NSCLC IC50 = 600.0 nM 6.22 Antiproliferative activity against human NSCLC cells expressing mutant KRAS asse... -
NCI-H2122 IC50 = 4100.0 nM 5.39 Growth inhibition of human NCI-H2122 cells expressing mutant KRAS incubated for ... -
Non-small cell lung cancer cell line IC50 = 4100.0 nM 5.39 Growth inhibition of human NSCLC expressing mutant KRAS assessed as inhibition o... -
Non-small cell lung cancer cell line IC50 = 4100.0 nM 5.39 Growth inhibition of human NSCLC expressing wild type KRAS -
NCI-H23 IC50 = 4100.0 nM 5.39 Growth inhibition of human NCI-H23 cells expressing mutant KRAS incubated for 72... -
NCI-H1792 IC50 = 4100.0 nM 5.39 Growth inhibition of human NCI-H1792 cells expressing mutant KRAS incubated for ... -
HCC44 IC50 = 4100.0 nM 5.39 Growth inhibition of human HCC44 cells expressing mutant KRAS incubated for 72 h... -
NCI-H1373 IC50 = 4100.0 nM 5.39 Growth inhibition of human NCI-H1373 cells expressing mutant KRAS incubated for ... -
NCI-H1944 IC50 = 4100.0 nM 5.39 Growth inhibition of human NCI-H1944 cells expressing mutant KRAS incubated for ... -
HCC515 IC50 = 4100.0 nM 5.39 Growth inhibition of human HCC515 cells expressing mutant KRAS incubated for 72 ... -
NCI-H157 IC50 = 4100.0 nM 5.39 Growth inhibition of human NCI-H157 cells expressing mutant KRAS incubated for 7... -
A549 IC50 = 4100.0 nM 5.39 Growth inhibition of human A549 cells expressing mutant KRAS incubated for 72 hr... -
NCI-H1993 IC50 = 4100.0 nM 5.39 Growth inhibition of human NCI-H1993 cells expressing mutant KRAS incubated for ... -
Non-small cell lung cancer cell line IC50 = 19200.0 nM 4.72 Growth inhibition of human NSCLC expressing mutant KRAS assessed as inhibition o... -
Connector enhancer of kinase suppressor of ras 1 Kd = 25000.0 nM 4.6 Binding affinity to N-terminal GST tagged CNK PH domain (unknown origin) by SPR ... -
Connector enhancer of kinase suppressor of ras 1 Kd = 25000.0 nM 4.6 Binding affinity to N-terminal GST-tagged CNK PHD (unknown origin) by SPR assay -
NCI-H661 IC50 = 33700.0 nM 4.47 Growth inhibition of human NCI-H661 cells expressing wild type KRAS incubated fo... -
NCI-H226 IC50 = 33700.0 nM 4.47 Growth inhibition of human NCI-H226 cells expressing wild type KRAS incubated fo... -
NCI-H1975 IC50 = 33700.0 nM 4.47 Growth inhibition of human NCI-H1975 cells expressing wild type KRAS incubated f... -

Data from ChEMBL 36 via Core Engine