Compound Detail

CHEMBL3297805

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CCCCc1cn(C/C=C2\OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3297805
Phase	Preclinical
Structure Type	MOL
InChI Key	ZQIQOELEYHEWGM-HAHDFKILSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

445.5

MW (Da)

4.71

ALogP

HBA

HBD

75.5

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 4.31

EC50 3 meas. best 5.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human coronavirus 229E CHEMBL613837	EC50	5.07	5.07	8450.0	1
Human alphaherpesvirus 2 CHEMBL370	EC50	5.03	5.03	9450.0	1
Human adenovirus 2 CHEMBL613715	EC50	4.7	4.7	20000.0	1
SW-620 CHEMBL612262	IC50	4.31	4.31	49450.0	1
HFF CHEMBL614071	IC50	4.3	4.3	49510.0	1
MCF7 CHEMBL387	IC50	4.24	4.24	57240.0	1
HCT-116 CHEMBL394	IC50	4.21	4.2	61190.0	2
HeLa CHEMBL399	IC50	4.17	4.17	67700.0	1
CFPAC-1 CHEMBL613506	IC50	4.14	4.14	72490.0	1
HepG2 CHEMBL395	IC50	4.11	4.11	77070.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human coronavirus 229E	EC50	=	8450.0	nM	5.07	Antiviral activity against Human coronavirus 229E infected in human HELF cells a...	31586832
Human alphaherpesvirus 2	EC50	=	9450.0	nM	5.03	Antiviral activity against Herpes simplex virus 2 G infected in human HELF cells...	31586832
Human adenovirus 2	EC50	=	20000.0	nM	4.7	Antiviral activity against Human adenovirus 2 infected in human HELF cells asses...	31586832
SW-620	IC50	=	49450.0	nM	4.31	Antiproliferative activity against human SW620 cells assessed as reduction in ce...	31586832
HFF	IC50	=	49510.0	nM	4.3	Cytotoxicity against human HFF cells assessed as reduction in cell viability inc...	31586832
MCF7	IC50	=	57240.0	nM	4.24	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	31586832
HCT-116	IC50	=	61190.0	nM	4.21	Antiproliferative activity against human HCT116cells assessed as reduction in ce...	31586832
HCT-116	IC50	=	64300.0	nM	4.19	Antiproliferative activity against human HCT116 cells after 24 hrs by MTT assay	24880230
HeLa	IC50	=	67700.0	nM	4.17	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	31586832
CFPAC-1	IC50	=	72490.0	nM	4.14	Antiproliferative activity against human CFPAC-1 cells assessed as reduction in ...	31586832
HepG2	IC50	=	77070.0	nM	4.11	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	31586832

PubMed	DOI	Target Context	# Activities
31586832	10.1016/j.ejmech.2019.111739	Human alphaherpesvirus 1	2
31586832	10.1016/j.ejmech.2019.111739	A549	1
24880230	10.1016/j.ejmech.2014.05.042	MCF7	1
31586832	10.1016/j.ejmech.2019.111739	CFPAC-1	1
31586832	10.1016/j.ejmech.2019.111739	HCT-116	1
31586832	10.1016/j.ejmech.2019.111739	HeLa	1
31586832	10.1016/j.ejmech.2019.111739	HepG2	1
31586832	10.1016/j.ejmech.2019.111739	MCF7	1
31586832	10.1016/j.ejmech.2019.111739	SW-620	1
31586832	10.1016/j.ejmech.2019.111739	HFF	1
31586832	10.1016/j.ejmech.2019.111739	Human alphaherpesvirus 2	1
31586832	10.1016/j.ejmech.2019.111739	Vaccinia virus	1
31586832	10.1016/j.ejmech.2019.111739	Human adenovirus 2	1
31586832	10.1016/j.ejmech.2019.111739	Human coronavirus 229E	1
31586832	10.1016/j.ejmech.2019.111739	Unchecked	1
24880230	10.1016/j.ejmech.2014.05.042	HEK293	1
24880230	10.1016/j.ejmech.2014.05.042	U-937	1
24880230	10.1016/j.ejmech.2014.05.042	HCT-116	1
24880230	10.1016/j.ejmech.2014.05.042	PC-3	1
24880230	10.1016/j.ejmech.2014.05.042	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine