Compound Detail

CHEMBL4451587

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O=C1O/C(=C\Cn2cc(-c3cccc(O)c3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4451587
Phase	Preclinical
Structure Type	MOL
InChI Key	MHFZXYMLYAZQBO-QFEZKATASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

481.5

MW (Da)

4.74

ALogP

HBA

HBD

95.7

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 4.63

EC50 4 meas. best 5.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytomegalovirus CHEMBL613134	EC50	5.05	5.04	8940.0	2
Human alphaherpesvirus 3 CHEMBL613132	EC50	4.93	4.88	11640.0	2
A549 CHEMBL392	IC50	4.63	4.63	23300.0	1
MCF7 CHEMBL387	IC50	4.56	4.56	27770.0	1
CFPAC-1 CHEMBL613506	IC50	4.47	4.47	33690.0	1
HFF CHEMBL614071	IC50	4.37	4.37	42570.0	1
HepG2 CHEMBL395	IC50	4.21	4.21	61680.0	1
HCT-116 CHEMBL394	IC50	4.2	4.2	63580.0	1
SW-620 CHEMBL612262	IC50	4.16	4.16	69790.0	1
HeLa CHEMBL399	IC50	4.13	4.13	74800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytomegalovirus	EC50	=	8940.0	nM	5.05	Antiviral activity against Cytomegalovirus Davis infected in human HELF cells as...	31586832
Cytomegalovirus	EC50	=	9360.0	nM	5.03	Antiviral activity against Cytomegalovirus AD169 infected in human HELF cells as...	31586832
Human alphaherpesvirus 3	EC50	=	11640.0	nM	4.93	Antiviral activity against thymidine kinase positive Varicella zoster virus infe...	31586832
Human alphaherpesvirus 3	EC50	=	14680.0	nM	4.83	Antiviral activity against thymidine kinase deficient Varicella zoster virus inf...	31586832
A549	IC50	=	23300.0	nM	4.63	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31586832
MCF7	IC50	=	27770.0	nM	4.56	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	31586832
CFPAC-1	IC50	=	33690.0	nM	4.47	Antiproliferative activity against human CFPAC-1 cells assessed as reduction in ...	31586832
HFF	IC50	=	42570.0	nM	4.37	Cytotoxicity against human HFF cells assessed as reduction in cell viability inc...	31586832
HepG2	IC50	=	61680.0	nM	4.21	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	31586832
HCT-116	IC50	=	63580.0	nM	4.2	Antiproliferative activity against human HCT116cells assessed as reduction in ce...	31586832
SW-620	IC50	=	69790.0	nM	4.16	Antiproliferative activity against human SW620 cells assessed as reduction in ce...	31586832
HeLa	IC50	=	74800.0	nM	4.13	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	31586832

PubMed	DOI	Target Context	# Activities
31586832	10.1016/j.ejmech.2019.111739	Human alphaherpesvirus 1	2
31586832	10.1016/j.ejmech.2019.111739	Influenza B virus	2
31586832	10.1016/j.ejmech.2019.111739	Influenza A virus H3N2	2
31586832	10.1016/j.ejmech.2019.111739	Influenza A virus	2
31586832	10.1016/j.ejmech.2019.111739	Unchecked	2
31586832	10.1016/j.ejmech.2019.111739	Human alphaherpesvirus 3	2
31586832	10.1016/j.ejmech.2019.111739	Cytomegalovirus	2
31586832	10.1016/j.ejmech.2019.111739	A549	1
31586832	10.1016/j.ejmech.2019.111739	Sindbis virus	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	Coxsackievirus B4	1

Data from ChEMBL 36 via Core Engine