Compound Detail

CHEMBL4293956

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CNC(=O)/C=C/c1c(NS(=O)(=O)c2cccs2)cc2c(c1OC)OCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4293956
Phase	Preclinical
Structure Type	MOL
InChI Key	HDQJAUIGCPTYNR-AATRIKPKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

396.4

MW (Da)

2.05

ALogP

HBA

HBD

103.0

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H16N2O6S2
MW	396.45
Aromatic Rings	2
Heavy Atoms	26
NP-Likeness	-1.01

Activity Summary

IC50 21 meas. best 7.02

Kd 2 meas. best 4.48

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NSCLC CHEMBL612554	IC50	7.02	6.56	96.0	2
NCI-H1573 CHEMBL1075515	IC50	6.0	6.0	1000.0	1
NCI-H1792 CHEMBL1075525	IC50	5.08	5.08	8400.0	1
Non-small cell lung cancer cell line CHEMBL615002	IC50	5.08	4.78	8400.0	4
NCI-H23 CHEMBL614997	IC50	5.08	5.08	8400.0	1
NCI-H157 CHEMBL614783	IC50	5.08	5.08	8400.0	1
NCI-H1944 CHEMBL4296390	IC50	5.08	5.08	8400.0	1
NCI-H1373 CHEMBL4296389	IC50	5.08	5.08	8400.0	1
HCC515 CHEMBL4296386	IC50	5.08	5.08	8400.0	1
HCC44 CHEMBL4296385	IC50	5.08	5.08	8400.0	1
A549 CHEMBL392	IC50	5.08	5.08	8400.0	1
NCI-H2122 CHEMBL1075533	IC50	5.08	5.08	8400.0	1
NCI-H1993 CHEMBL1075527	IC50	5.08	5.08	8400.0	1
Connector enhancer of kinase suppressor of ras 1 CHEMBL4296242	Kd	4.48	4.48	33000.0	2
HCC95 CHEMBL4296387	IC50	4.17	4.17	68000.0	1
NCI-H1975 CHEMBL614348	IC50	4.17	4.17	68000.0	1
NCI-H226 CHEMBL614740	IC50	4.17	4.17	68000.0	1
NCI-H661 CHEMBL1075544	IC50	4.17	4.17	68000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NSCLC	IC50	=	96.0	nM	7.02	Antiproliferative activity against human NSCLC cells expressing mutant KRAS asse...	-
NSCLC	IC50	=	800.0	nM	6.1	Antiproliferative activity against human NSCLC cells expressing mutant KRAS asse...	-
NCI-H1573	IC50	=	1000.0	nM	6.0	Growth inhibition of human NCI-H1573 cells expressing wild type KRAS incubated f...	-
NCI-H23	IC50	=	8400.0	nM	5.08	Growth inhibition of human NCI-H23 cells expressing mutant KRAS incubated for 72...	-
Non-small cell lung cancer cell line	IC50	=	8400.0	nM	5.08	Growth inhibition of human NSCLC expressing mutant KRAS assessed as inhibition o...	-
Non-small cell lung cancer cell line	IC50	=	8400.0	nM	5.08	Growth inhibition of human NSCLC expressing wild type KRAS	-
NCI-H2122	IC50	=	8400.0	nM	5.08	Growth inhibition of human NCI-H2122 cells expressing mutant KRAS incubated for ...	-
NCI-H1792	IC50	=	8400.0	nM	5.08	Growth inhibition of human NCI-H1792 cells expressing mutant KRAS incubated for ...	-
HCC44	IC50	=	8400.0	nM	5.08	Growth inhibition of human HCC44 cells expressing mutant KRAS incubated for 72 h...	-
NCI-H1373	IC50	=	8400.0	nM	5.08	Growth inhibition of human NCI-H1373 cells expressing mutant KRAS incubated for ...	-
NCI-H1944	IC50	=	8400.0	nM	5.08	Growth inhibition of human NCI-H1944 cells expressing mutant KRAS incubated for ...	-
HCC515	IC50	=	8400.0	nM	5.08	Growth inhibition of human HCC515 cells expressing mutant KRAS incubated for 72 ...	-
NCI-H157	IC50	=	8400.0	nM	5.08	Growth inhibition of human NCI-H157 cells expressing mutant KRAS incubated for 7...	-
A549	IC50	=	8400.0	nM	5.08	Growth inhibition of human A549 cells expressing mutant KRAS incubated for 72 hr...	-
NCI-H1993	IC50	=	8400.0	nM	5.08	Growth inhibition of human NCI-H1993 cells expressing mutant KRAS incubated for ...	-
Non-small cell lung cancer cell line	IC50	=	16300.0	nM	4.79	Growth inhibition of human NSCLC expressing mutant KRAS assessed as inhibition o...	-
Connector enhancer of kinase suppressor of ras 1	Kd	=	33000.0	nM	4.48	Binding affinity to N-terminal GST tagged CNK PH domain (unknown origin) by SPR ...	-
Connector enhancer of kinase suppressor of ras 1	Kd	=	33000.0	nM	4.48	Binding affinity to N-terminal GST-tagged CNK PHD (unknown origin) by SPR assay	-
NCI-H661	IC50	=	68000.0	nM	4.17	Growth inhibition of human NCI-H661 cells expressing wild type KRAS incubated fo...	-
NCI-H226	IC50	=	68000.0	nM	4.17	Growth inhibition of human NCI-H226 cells expressing wild type KRAS incubated fo...	-

Data from ChEMBL 36 via Core Engine