Compound Detail

CHEMBL4285086

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COc1c(/C=C/CO)c(NS(=O)(=O)c2cccs2)cc2c1OCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4285086
Phase	Preclinical
Structure Type	MOL
InChI Key	WWEHHALAXXRNLT-DUXPYHPUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

369.4

MW (Da)

2.29

ALogP

HBA

HBD

94.1

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H15NO6S2
MW	369.42
Aromatic Rings	2
Heavy Atoms	24
NP-Likeness	-0.52

Activity Summary

IC50 17 meas. best 7.82

Kd 2 meas. best 4.41

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NSCLC CHEMBL612554	IC50	7.82	7.41	15.0	2
NCI-H1792 CHEMBL1075525	IC50	7.0	7.0	100.0	1
NCI-H1993 CHEMBL1075527	IC50	7.0	7.0	100.0	1
NCI-H2122 CHEMBL1075533	IC50	7.0	7.0	100.0	1
A549 CHEMBL392	IC50	7.0	6.35	100.0	2
HCC44 CHEMBL4296385	IC50	7.0	7.0	100.0	1
HCC515 CHEMBL4296386	IC50	7.0	7.0	100.0	1
NCI-H1373 CHEMBL4296389	IC50	7.0	7.0	100.0	1
NCI-H1944 CHEMBL4296390	IC50	7.0	7.0	100.0	1
NCI-H157 CHEMBL614783	IC50	7.0	7.0	100.0	1
NCI-H23 CHEMBL614997	IC50	7.0	7.0	100.0	1
Non-small cell lung cancer cell line CHEMBL615002	IC50	6.57	5.635	270.0	2
NCI-H1573 CHEMBL1075515	IC50	6.3	6.3	500.0	1
Connector enhancer of kinase suppressor of ras 1 CHEMBL4296242	IC50	6.0	6.0	1000.0	1
Connector enhancer of kinase suppressor of ras 1 CHEMBL4296242	Kd	4.41	4.41	39000.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NSCLC	IC50	=	15.0	nM	7.82	Antiproliferative activity against human NSCLC cells expressing mutant KRAS asse...	-
NSCLC	IC50	=	100.0	nM	7.0	Antiproliferative activity against human NSCLC cells expressing mutant KRAS asse...	-
NCI-H2122	IC50	=	100.0	nM	7.0	Growth inhibition of human NCI-H2122 cells expressing mutant KRAS incubated for ...	-
NCI-H23	IC50	=	100.0	nM	7.0	Growth inhibition of human NCI-H23 cells expressing mutant KRAS incubated for 72...	-
NCI-H1792	IC50	=	100.0	nM	7.0	Growth inhibition of human NCI-H1792 cells expressing mutant KRAS incubated for ...	-
HCC44	IC50	=	100.0	nM	7.0	Growth inhibition of human HCC44 cells expressing mutant KRAS incubated for 72 h...	-
NCI-H1373	IC50	=	100.0	nM	7.0	Growth inhibition of human NCI-H1373 cells expressing mutant KRAS incubated for ...	-
NCI-H1944	IC50	=	100.0	nM	7.0	Growth inhibition of human NCI-H1944 cells expressing mutant KRAS incubated for ...	-
HCC515	IC50	=	100.0	nM	7.0	Growth inhibition of human HCC515 cells expressing mutant KRAS incubated for 72 ...	-
NCI-H157	IC50	=	100.0	nM	7.0	Growth inhibition of human NCI-H157 cells expressing mutant KRAS incubated for 7...	-
A549	IC50	=	100.0	nM	7.0	Growth inhibition of human A549 cells expressing mutant KRAS incubated for 72 hr...	-
NCI-H1993	IC50	=	100.0	nM	7.0	Growth inhibition of human NCI-H1993 cells expressing mutant KRAS incubated for ...	-
Non-small cell lung cancer cell line	IC50	=	270.0	nM	6.57	Growth inhibition of human NSCLC expressing mutant KRAS assessed as inhibition o...	-
NCI-H1573	IC50	=	500.0	nM	6.3	Growth inhibition of human NCI-H1573 cells expressing wild type KRAS incubated f...	-
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	=	2000.0	nM	5.7	Growth inhibition of human A549 cells incubated for 3 days	-
Non-small cell lung cancer cell line	IC50	=	20000.0	nM	4.7	Growth inhibition of human NSCLC expressing mutant KRAS assessed as inhibition o...	-
Connector enhancer of kinase suppressor of ras 1	Kd	=	39000.0	nM	4.41	Binding affinity to N-terminal GST tagged CNK PH domain (unknown origin) by SPR ...	-
Connector enhancer of kinase suppressor of ras 1	Kd	=	39000.0	nM	4.41	Binding affinity to N-terminal GST-tagged CNK PHD (unknown origin) by SPR assay	-

Data from ChEMBL 36 via Core Engine