Compound Detail

CHEMBL4277811

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COc1c(/C=C/C(=O)NCc2ccco2)c(NS(=O)(=O)c2cccs2)cc2c1OCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4277811
Phase	Preclinical
Structure Type	MOL
InChI Key	WHWQGQPXWAFMHG-VOTSOKGWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

462.5

MW (Da)

3.21

ALogP

HBA

HBD

116.1

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H18N2O7S2
MW	462.51
Aromatic Rings	3
Heavy Atoms	31
NP-Likeness	-1.35

Activity Summary

IC50 19 meas. best 6.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NSCLC CHEMBL612554	IC50	6.7	6.7	200.0	1
NCI-H1573 CHEMBL1075515	IC50	6.4	6.4	400.0	1
NCI-H1792 CHEMBL1075525	IC50	5.28	5.28	5200.0	1
Non-small cell lung cancer cell line CHEMBL615002	IC50	5.28	4.58	5200.0	3
NCI-H23 CHEMBL614997	IC50	5.28	5.28	5200.0	1
NCI-H157 CHEMBL614783	IC50	5.28	5.28	5200.0	1
NCI-H1944 CHEMBL4296390	IC50	5.28	5.28	5200.0	1
NCI-H1373 CHEMBL4296389	IC50	5.28	5.28	5200.0	1
HCC515 CHEMBL4296386	IC50	5.28	5.28	5200.0	1
HCC44 CHEMBL4296385	IC50	5.28	5.28	5200.0	1
A549 CHEMBL392	IC50	5.28	5.28	5200.0	1
NCI-H2122 CHEMBL1075533	IC50	5.28	5.28	5200.0	1
NCI-H1993 CHEMBL1075527	IC50	5.28	5.28	5200.0	1
HCC95 CHEMBL4296387	IC50	4.0	4.0	100000.0	1
NCI-H1975 CHEMBL614348	IC50	4.0	4.0	100000.0	1
NCI-H226 CHEMBL614740	IC50	4.0	4.0	100000.0	1
NCI-H661 CHEMBL1075544	IC50	4.0	4.0	100000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NSCLC	IC50	=	200.0	nM	6.7	Antiproliferative activity against human NSCLC cells expressing mutant KRAS asse...	-
NCI-H1573	IC50	=	400.0	nM	6.4	Growth inhibition of human NCI-H1573 cells expressing wild type KRAS incubated f...	-
NCI-H1792	IC50	=	5200.0	nM	5.28	Growth inhibition of human NCI-H1792 cells expressing mutant KRAS incubated for ...	-
Non-small cell lung cancer cell line	IC50	=	5200.0	nM	5.28	Growth inhibition of human NSCLC expressing wild type KRAS	-
NCI-H2122	IC50	=	5200.0	nM	5.28	Growth inhibition of human NCI-H2122 cells expressing mutant KRAS incubated for ...	-
NCI-H23	IC50	=	5200.0	nM	5.28	Growth inhibition of human NCI-H23 cells expressing mutant KRAS incubated for 72...	-
HCC44	IC50	=	5200.0	nM	5.28	Growth inhibition of human HCC44 cells expressing mutant KRAS incubated for 72 h...	-
NCI-H1373	IC50	=	5200.0	nM	5.28	Growth inhibition of human NCI-H1373 cells expressing mutant KRAS incubated for ...	-
NCI-H1944	IC50	=	5200.0	nM	5.28	Growth inhibition of human NCI-H1944 cells expressing mutant KRAS incubated for ...	-
HCC515	IC50	=	5200.0	nM	5.28	Growth inhibition of human HCC515 cells expressing mutant KRAS incubated for 72 ...	-
NCI-H157	IC50	=	5200.0	nM	5.28	Growth inhibition of human NCI-H157 cells expressing mutant KRAS incubated for 7...	-
A549	IC50	=	5200.0	nM	5.28	Growth inhibition of human A549 cells expressing mutant KRAS incubated for 72 hr...	-
NCI-H1993	IC50	=	5200.0	nM	5.28	Growth inhibition of human NCI-H1993 cells expressing mutant KRAS incubated for ...	-
Non-small cell lung cancer cell line	IC50	=	35000.0	nM	4.46	Growth inhibition of human NSCLC expressing mutant KRAS assessed as inhibition o...	-
NCI-H661	IC50	=	100000.0	nM	4.0	Growth inhibition of human NCI-H661 cells expressing wild type KRAS incubated fo...	-
NCI-H226	IC50	=	100000.0	nM	4.0	Growth inhibition of human NCI-H226 cells expressing wild type KRAS incubated fo...	-
NCI-H1975	IC50	=	100000.0	nM	4.0	Growth inhibition of human NCI-H1975 cells expressing wild type KRAS incubated f...	-
HCC95	IC50	=	100000.0	nM	4.0	Growth inhibition of human HCC95 cells expressing wild type KRAS incubated for 7...	-
Non-small cell lung cancer cell line	IC50	=	100000.0	nM	4.0	Growth inhibition of human NSCLC expressing mutant KRAS	-

Data from ChEMBL 36 via Core Engine