Compound Detail

CHEMBL50280

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Cc1cc(NC(=O)C(=O)c2cn(Cc3ccco3)c3ccccc23)sn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL50280
Phase	Preclinical
Structure Type	MOL
InChI Key	CAJHLUMAVAWJHY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

365.4

MW (Da)

3.87

ALogP

HBA

HBD

77.1

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H15N3O3S
MW	365.41
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-1.85

Activity Summary

IC50 19 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P388 CHEMBL389	IC50	8.3	8.3	5.0	1
MES-SA/Dx5 CHEMBL613827	IC50	7.58	7.325	26.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.25	6.2342	56.0	12
MCF7 CHEMBL387	IC50	6.4	6.4	397.0	1
NUGC-3 CHEMBL614208	IC50	6.17	6.17	676.0	1
MCF7S CHEMBL614328	IC50	5.45	5.45	3592.0	1
HepG2 CHEMBL395	IC50	5.14	5.14	7216.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P388	IC50	=	5.0	nM	8.3	In vitro anticancer activity against murine leukemic P388 cells	12699388
MES-SA/Dx5	IC50	=	26.0	nM	7.58	In vitro anticancer activity against human uterus MES-SA/Dx5 subline (doxorubici...	12699388
NON-PROTEIN TARGET	IC50	=	56.0	nM	7.25	Cytotoxicity against human HONE1 cells assessed as reduction in cell growth afte...	-
MES-SA/Dx5	IC50	=	85.0	nM	7.07	In vitro anticancer activity against human uterus MES-SA cells	12699388
NON-PROTEIN TARGET	IC50	=	235.0	nM	6.63	Cytotoxicity against human MES-SA cells assessed as reduction in cell growth aft...	-
NON-PROTEIN TARGET	IC50	=	263.0	nM	6.58	Cytotoxicity against human MES-SA/Dx5 cells assessed as reduction in cell growth...	-
NON-PROTEIN TARGET	IC50	=	295.0	nM	6.53	Cytotoxicity against human HR cells assessed as reduction in cell growth after 7...	-
NON-PROTEIN TARGET	IC50	=	398.0	nM	6.4	Cytotoxicity against human PC3 cells assessed as reduction in cell growth after ...	-
NON-PROTEIN TARGET	IC50	=	395.0	nM	6.4	Cytotoxicity against human NUGC3 cells assessed as reduction in cell growth afte...	-
MCF7	IC50	=	397.0	nM	6.4	In vitro anticancer activity against human breast MCF-7/ADR subline (adriamycin-...	12699388
NUGC-3	IC50	=	676.0	nM	6.17	In vitro anticancer activity against human gastric NUGC3 cells	12699388
NON-PROTEIN TARGET	IC50	=	746.0	nM	6.13	Cytotoxicity against human A549 cells assessed as reduction in cell growth after...	-
NON-PROTEIN TARGET	IC50	=	981.0	nM	6.01	Cytotoxicity against human DLD1 cells assessed as reduction in cell growth after...	-
NON-PROTEIN TARGET	IC50	=	1157.0	nM	5.94	Cytotoxicity against human MCF7 cells assessed as reduction in cell growth after...	-
NON-PROTEIN TARGET	IC50	=	1173.0	nM	5.93	Cytotoxicity against human MCF7/ADR cells assessed as reduction in cell growth a...	-
NON-PROTEIN TARGET	IC50	=	1255.0	nM	5.9	Cytotoxicity against human HA22T cells assessed as reduction in cell growth afte...	-
MCF7S	IC50	=	3592.0	nM	5.45	In vitro anticancer activity against human breast MCF-7 cells	12699388
HepG2	IC50	=	7216.0	nM	5.14	In vitro anticancer activity against human hepatocellular HepG2 cells	12699388
NON-PROTEIN TARGET	IC50	=	7720.0	nM	5.11	Cytotoxicity against human HepG2 cells assessed as reduction in cell growth afte...	-

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