Compound Detail

CHEMBL48116

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Cc1cc(NC(=O)C(=O)c2cn(Cc3ccsc3)c3ccccc23)sn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL48116
Phase	Preclinical
Structure Type	MOL
InChI Key	PPAOYFXVDPPOJB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

381.5

MW (Da)

4.34

ALogP

HBA

HBD

64.0

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H15N3O2S2
MW	381.48
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-2.22

Activity Summary

IC50 19 meas. best 7.32

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.32	6.2333	48.0	12
MES-SA/Dx5 CHEMBL613827	IC50	6.82	6.715	151.0	2
P388 CHEMBL389	IC50	6.78	6.78	167.0	1
MCF7 CHEMBL387	IC50	6.47	6.47	338.0	1
NUGC-3 CHEMBL614208	IC50	6.19	6.19	646.0	1
MCF7S CHEMBL614328	IC50	6.02	6.02	958.0	1
HepG2 CHEMBL395	IC50	5.6	5.6	2537.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	48.0	nM	7.32	Cytotoxicity against human HONE1 cells assessed as reduction in cell growth afte...	-
MES-SA/Dx5	IC50	=	151.0	nM	6.82	In vitro anticancer activity against human uterus MES-SA cells	12699388
P388	IC50	=	167.0	nM	6.78	In vitro anticancer activity against murine leukemic P388 cells	12699388
MES-SA/Dx5	IC50	=	247.0	nM	6.61	In vitro anticancer activity against human uterus MES-SA/Dx5 subline (doxorubici...	12699388
NON-PROTEIN TARGET	IC50	=	306.0	nM	6.51	Cytotoxicity against human MES-SA cells assessed as reduction in cell growth aft...	-
NON-PROTEIN TARGET	IC50	=	316.0	nM	6.5	Cytotoxicity against human HR cells assessed as reduction in cell growth after 7...	-
MCF7	IC50	=	338.0	nM	6.47	In vitro anticancer activity against human breast MCF-7/ADR subline (adriamycin-...	12699388
NON-PROTEIN TARGET	IC50	=	406.0	nM	6.39	Cytotoxicity against human MES-SA/Dx5 cells assessed as reduction in cell growth...	-
NON-PROTEIN TARGET	IC50	=	465.0	nM	6.33	Cytotoxicity against human NUGC3 cells assessed as reduction in cell growth afte...	-
NON-PROTEIN TARGET	IC50	=	593.0	nM	6.23	Cytotoxicity against human DLD1 cells assessed as reduction in cell growth after...	-
NON-PROTEIN TARGET	IC50	=	611.0	nM	6.21	Cytotoxicity against human A549 cells assessed as reduction in cell growth after...	-
NON-PROTEIN TARGET	IC50	=	611.0	nM	6.21	Cytotoxicity against human MCF7 cells assessed as reduction in cell growth after...	-
NUGC-3	IC50	=	646.0	nM	6.19	In vitro anticancer activity against human gastric NUGC3 cells	12699388
NON-PROTEIN TARGET	IC50	=	824.0	nM	6.08	Cytotoxicity against human PC3 cells assessed as reduction in cell growth after ...	-
MCF7S	IC50	=	958.0	nM	6.02	In vitro anticancer activity against human breast MCF-7 cells	12699388
NON-PROTEIN TARGET	IC50	=	1689.0	nM	5.77	Cytotoxicity against human HepG2 cells assessed as reduction in cell growth afte...	-
NON-PROTEIN TARGET	IC50	=	2348.0	nM	5.63	Cytotoxicity against human MCF7/ADR cells assessed as reduction in cell growth a...	-
NON-PROTEIN TARGET	IC50	=	2402.0	nM	5.62	Cytotoxicity against human HA22T cells assessed as reduction in cell growth afte...	-
HepG2	IC50	=	2537.0	nM	5.6	In vitro anticancer activity against human hepatocellular HepG2 cells	12699388

Literature References

PubMed	DOI	Target Context	# Activities
12699388	10.1021/jm020471r	MES-SA/Dx5	2
12699388	10.1021/jm020471r	No relevant target	1
12699388	10.1021/jm020471r	NUGC-3	1
12699388	10.1021/jm020471r	HepG2	1
12699388	10.1021/jm020471r	MCF7S	1
12699388	10.1021/jm020471r	MCF7	1
12699388	10.1021/jm020471r	P388	1

Data from ChEMBL 36 via Core Engine