Compound Detail

CHEMBL48087

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CCc1cc(Cn2cc(C(=O)C(=O)Nc3cc(C)ns3)c3ccccc32)on1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL48087
Phase	Preclinical
Structure Type	MOL
InChI Key	NWMPJTAUTGJLCJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

394.5

MW (Da)

3.83

ALogP

HBA

HBD

90.0

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H18N4O3S
MW	394.46
Aromatic Rings	4
Heavy Atoms	28
NP-Likeness	-1.98

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	7.5	7.14	32.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.46	6.3433	35.0	12
NUGC-3 CHEMBL614208	IC50	7.38	7.38	42.0	1
MCF7 CHEMBL387	IC50	6.64	6.64	230.0	1
MCF7S CHEMBL614328	IC50	6.2	6.2	627.0	1
HepG2 CHEMBL395	IC50	5.94	5.94	1149.0	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	=	32.0	nM	7.5	In vitro anticancer activity against human uterus MES-SA cells	12699388
NON-PROTEIN TARGET	IC50	=	35.0	nM	7.46	Cytotoxicity against human HONE1 cells assessed as reduction in cell growth afte...	-
NUGC-3	IC50	=	42.0	nM	7.38	In vitro anticancer activity against human gastric NUGC3 cells	12699388
NON-PROTEIN TARGET	IC50	=	78.0	nM	7.11	Cytotoxicity against human HR cells assessed as reduction in cell growth after 7...	-
NON-PROTEIN TARGET	IC50	=	118.0	nM	6.93	Cytotoxicity against human NUGC3 cells assessed as reduction in cell growth afte...	-
MES-SA/Dx5	IC50	=	166.0	nM	6.78	In vitro anticancer activity against human uterus MES-SA/Dx5 subline (doxorubici...	12699388
MCF7	IC50	=	230.0	nM	6.64	In vitro anticancer activity against human breast MCF-7/ADR subline (adriamycin-...	12699388
NON-PROTEIN TARGET	IC50	=	312.0	nM	6.51	Cytotoxicity against human MES-SA cells assessed as reduction in cell growth aft...	-
NON-PROTEIN TARGET	IC50	=	330.0	nM	6.48	Cytotoxicity against human MES-SA/Dx5 cells assessed as reduction in cell growth...	-
NON-PROTEIN TARGET	IC50	=	559.0	nM	6.25	Cytotoxicity against human HA22T cells assessed as reduction in cell growth afte...	-
MCF7S	IC50	=	627.0	nM	6.2	In vitro anticancer activity against human breast MCF-7 cells	12699388
NON-PROTEIN TARGET	IC50	=	636.0	nM	6.2	Cytotoxicity against human PC3 cells assessed as reduction in cell growth after ...	-
NON-PROTEIN TARGET	IC50	=	705.0	nM	6.15	Cytotoxicity against human DLD1 cells assessed as reduction in cell growth after...	-
NON-PROTEIN TARGET	IC50	=	747.0	nM	6.13	Cytotoxicity against human MCF7 cells assessed as reduction in cell growth after...	-
NON-PROTEIN TARGET	IC50	=	1000.0	nM	6.0	Cytotoxicity against human A549 cells assessed as reduction in cell growth after...	-
HepG2	IC50	=	1149.0	nM	5.94	In vitro anticancer activity against human hepatocellular HepG2 cells	12699388
NON-PROTEIN TARGET	IC50	=	2473.0	nM	5.61	Cytotoxicity against human HepG2 cells assessed as reduction in cell growth afte...	-
NON-PROTEIN TARGET	IC50	=	5073.0	nM	5.29	Cytotoxicity against human MCF7/ADR cells assessed as reduction in cell growth a...	-

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