Compound Detail

CHEMBL4577257

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CN(C)c1cccnc1/C=N/NC(N)=S

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4577257
Phase	Preclinical
Structure Type	MOL
InChI Key	HVUIVRAFZCEYLO-WUXMJOGZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

223.3

MW (Da)

0.31

ALogP

HBA

HBD

66.5

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SW480 CHEMBL612544	IC50	5.32	5.27	4800.0	2
A2780 CHEMBL614004	IC50	5.19	5.19	6400.0	1
WI-38 CHEMBL614391	IC50	4.95	4.95	11200.0	1
Unchecked CHEMBL612545	IC50	4.84	4.84	14600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SW480	IC50	=	4800.0	nM	5.32	Cytotoxicity against triapine-resistant human SW480 cells incubated for 72 hrs b...	27336684
SW480	IC50	=	5970.0	nM	5.22	Cytotoxicity against human SW480 cells incubated for 72 hrs by MTT assay	27336684
A2780	IC50	=	6400.0	nM	5.19	Cytotoxicity against human A2780 cells incubated for 72 hrs by MTT assay	27336684
WI-38	IC50	=	11200.0	nM	4.95	Cytotoxicity against human WI38 cells incubated for 72 hrs by MTT assay	27336684
Unchecked	IC50	=	14600.0	nM	4.84	Cytotoxicity against human KBC1 cells incubated for 72 hrs by MTT assay	27336684

PubMed	DOI	Target Context	# Activities
27336684	10.1021/acs.jmedchem.6b00342	SW480	3
27336684	10.1021/acs.jmedchem.6b00342	A2780	2
27336684	10.1021/acs.jmedchem.6b00342	Unchecked	2
27336684	10.1021/acs.jmedchem.6b00342	No relevant target	1
27336684	10.1021/acs.jmedchem.6b00342	KB 3-1	1
27336684	10.1021/acs.jmedchem.6b00342	WI-38	1

Data from ChEMBL 36 via Core Engine