Compound Detail

CHEMBL45601

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1cc(NC(=O)C(=O)c2cn(Cc3ccc(C#N)cc3)c3ccccc23)sn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL45601
Phase	Preclinical
Structure Type	MOL
InChI Key	YQYZQMGAWFNGRU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

400.5

MW (Da)

4.15

ALogP

HBA

HBD

87.8

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	C22H16N4O2S
MW	400.46
Aromatic Rings	4
Heavy Atoms	29
NP-Likeness	-1.81

Activity Summary

IC50 19 meas. best 7.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P388 CHEMBL389	IC50	7.92	7.92	12.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.68	6.2058	207.0	12
MES-SA/Dx5 CHEMBL613827	IC50	6.51	6.465	310.0	2
MCF7S CHEMBL614328	IC50	6.22	6.22	605.0	1
MCF7 CHEMBL387	IC50	6.21	6.21	619.0	1
NUGC-3 CHEMBL614208	IC50	6.21	6.21	623.0	1
HepG2 CHEMBL395	IC50	5.44	5.44	3663.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P388	IC50	=	12.0	nM	7.92	In vitro anticancer activity against murine leukemic P388 cells	12699388
NON-PROTEIN TARGET	IC50	=	207.0	nM	6.68	Cytotoxicity against human HONE1 cells assessed as reduction in cell growth afte...	-
MES-SA/Dx5	IC50	=	310.0	nM	6.51	In vitro anticancer activity against human uterus MES-SA/Dx5 subline (doxorubici...	12699388
NON-PROTEIN TARGET	IC50	=	340.0	nM	6.47	Cytotoxicity against human HR cells assessed as reduction in cell growth after 7...	-
NON-PROTEIN TARGET	IC50	=	373.0	nM	6.43	Cytotoxicity against human MES-SA cells assessed as reduction in cell growth aft...	-
MES-SA/Dx5	IC50	=	385.0	nM	6.42	In vitro anticancer activity against human uterus MES-SA cells	12699388
NON-PROTEIN TARGET	IC50	=	398.0	nM	6.4	Cytotoxicity against human MES-SA/Dx5 cells assessed as reduction in cell growth...	-
NON-PROTEIN TARGET	IC50	=	469.0	nM	6.33	Cytotoxicity against human MCF7 cells assessed as reduction in cell growth after...	-
NON-PROTEIN TARGET	IC50	=	514.0	nM	6.29	Cytotoxicity against human NUGC3 cells assessed as reduction in cell growth afte...	-
NON-PROTEIN TARGET	IC50	=	543.0	nM	6.26	Cytotoxicity against human DLD1 cells assessed as reduction in cell growth after...	-
NON-PROTEIN TARGET	IC50	=	545.0	nM	6.26	Cytotoxicity against human A549 cells assessed as reduction in cell growth after...	-
MCF7S	IC50	=	605.0	nM	6.22	In vitro anticancer activity against human breast MCF-7 cells	12699388
NUGC-3	IC50	=	623.0	nM	6.21	In vitro anticancer activity against human gastric NUGC3 cells	12699388
MCF7	IC50	=	619.0	nM	6.21	In vitro anticancer activity against human breast MCF-7/ADR subline (adriamycin-...	12699388
NON-PROTEIN TARGET	IC50	=	692.0	nM	6.16	Cytotoxicity against human HA22T cells assessed as reduction in cell growth afte...	-
NON-PROTEIN TARGET	IC50	=	689.0	nM	6.16	Cytotoxicity against human PC3 cells assessed as reduction in cell growth after ...	-
NON-PROTEIN TARGET	IC50	=	1792.0	nM	5.75	Cytotoxicity against human HepG2 cells assessed as reduction in cell growth afte...	-
HepG2	IC50	=	3663.0	nM	5.44	In vitro anticancer activity against human hepatocellular HepG2 cells	12699388
NON-PROTEIN TARGET	IC50	=	5241.0	nM	5.28	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