Compound Detail

CHEMBL301318

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Cc1cc(Cn2cc(C(=O)C(=O)Nc3cc(C)ns3)c3ccccc32)on1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL301318
Phase	Preclinical
Structure Type	MOL
InChI Key	NCACNRXZERQYMR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

380.4

MW (Da)

3.57

ALogP

HBA

HBD

90.0

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H16N4O3S
MW	380.43
Aromatic Rings	4
Heavy Atoms	27
NP-Likeness	-1.94

Activity Summary

IC50 19 meas. best 8.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.52	7.0017	3.0	12
MES-SA/Dx5 CHEMBL613827	IC50	7.77	7.745	17.0	2
P388 CHEMBL389	IC50	7.75	7.75	18.0	1
MCF7 CHEMBL387	IC50	7.48	7.48	33.0	1
NUGC-3 CHEMBL614208	IC50	7.2	7.2	63.0	1
MCF7S CHEMBL614328	IC50	7.14	7.14	73.0	1
HepG2 CHEMBL395	IC50	5.77	5.77	1711.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	3.0	nM	8.52	Cytotoxicity against human HONE1 cells assessed as reduction in cell growth afte...	-
NON-PROTEIN TARGET	IC50	=	8.0	nM	8.1	Cytotoxicity against human HR cells assessed as reduction in cell growth after 7...	-
NON-PROTEIN TARGET	IC50	=	12.0	nM	7.92	Cytotoxicity against human NUGC3 cells assessed as reduction in cell growth afte...	-
MES-SA/Dx5	IC50	=	17.0	nM	7.77	In vitro anticancer activity against human uterus MES-SA/Dx5 subline (doxorubici...	12699388
P388	IC50	=	18.0	nM	7.75	In vitro anticancer activity against murine leukemic P388 cells	12699388
MES-SA/Dx5	IC50	=	19.0	nM	7.72	In vitro anticancer activity against human uterus MES-SA cells	12699388
MCF7	IC50	=	33.0	nM	7.48	In vitro anticancer activity against human breast MCF-7/ADR subline (adriamycin-...	12699388
NON-PROTEIN TARGET	IC50	=	36.0	nM	7.44	Cytotoxicity against human MCF7 cells assessed as reduction in cell growth after...	-
NON-PROTEIN TARGET	IC50	=	41.0	nM	7.39	Cytotoxicity against human DLD1 cells assessed as reduction in cell growth after...	-
NUGC-3	IC50	=	63.0	nM	7.2	In vitro anticancer activity against human gastric NUGC3 cells	12699388
MCF7S	IC50	=	73.0	nM	7.14	In vitro anticancer activity against human breast MCF-7 cells	12699388
NON-PROTEIN TARGET	IC50	=	93.0	nM	7.03	Cytotoxicity against human HepG2 cells assessed as reduction in cell growth afte...	-
NON-PROTEIN TARGET	IC50	=	123.0	nM	6.91	Cytotoxicity against human HA22T cells assessed as reduction in cell growth afte...	-
NON-PROTEIN TARGET	IC50	=	293.0	nM	6.53	Cytotoxicity against human MES-SA cells assessed as reduction in cell growth aft...	-
NON-PROTEIN TARGET	IC50	=	368.0	nM	6.43	Cytotoxicity against human MES-SA/Dx5 cells assessed as reduction in cell growth...	-
NON-PROTEIN TARGET	IC50	=	557.0	nM	6.25	Cytotoxicity against human A549 cells assessed as reduction in cell growth after...	-
NON-PROTEIN TARGET	IC50	=	628.0	nM	6.2	Cytotoxicity against human PC3 cells assessed as reduction in cell growth after ...	-
HepG2	IC50	=	1711.0	nM	5.77	In vitro anticancer activity against human hepatocellular HepG2 cells	12699388
NON-PROTEIN TARGET	IC50	=	5004.0	nM	5.3	Cytotoxicity against human MCF7/ADR cells assessed as reduction in cell growth a...	-

Literature References

PubMed	DOI	Target Context	# Activities
12699388	10.1021/jm020471r	Mus musculus	4
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