Compound Detail

CHEMBL4164729

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c1cnc2c(c1)Nc1ccncc1S2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4164729
Phase	Preclinical
Structure Type	MOL
InChI Key	IONJPFYIUBPWQZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

201.2

MW (Da)

2.68

ALogP

HBA

HBD

37.8

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.34	5.71	460.0	2
SNB-19 CHEMBL614164	IC50	6.24	6.24	580.0	1
TC-32 CHEMBL4296499	IC50	6.14	6.14	720.0	1
HFF-1 CHEMBL4296427	IC50	4.41	4.41	38600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	460.0	nM	6.34	Cytotoxicity against human MCF7 cells assessed as reduction in cell growth	37060756
SNB-19	IC50	=	580.0	nM	6.24	Anticancer activity against human SNB-19 cells assessed as reduction in cell gro...	37060756
TC-32	IC50	=	720.0	nM	6.14	Cytotoxicity against human TC-32 cells assessed as reduction in cell viability	37060756
MCF7	IC50	=	8300.0	nM	5.08	Anticancer activity against human MCF7 cells assessed as cell growth inhibition ...	37060756
HFF-1	IC50	=	38600.0	nM	4.41	Cytotoxicity against human HFF-1 cells assessed as reduction of cell viability i...	37060756

PubMed	DOI	Target Context	# Activities
37060756	10.1016/j.ejmech.2023.115337	MCF7	2
28734245	10.1016/j.ejmech.2017.07.009	SNB-19	1
28734245	10.1016/j.ejmech.2017.07.009	C32	1
28734245	10.1016/j.ejmech.2017.07.009	MCF7	1
37060756	10.1016/j.ejmech.2023.115337	SNB-19	1
37060756	10.1016/j.ejmech.2023.115337	TC-32	1
37060756	10.1016/j.ejmech.2023.115337	HFF-1	1

Data from ChEMBL 36 via Core Engine