Compound Detail

CHEMBL4532325

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CC(C)(C)c1cn(C[C@H](O)[C@H]2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4532325
Phase	Preclinical
Structure Type	MOL
InChI Key	MPCCLVARKMWTER-RBBKRZOGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

463.5

MW (Da)

3.51

ALogP

HBA

HBD

95.7

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.14

EC50 2 meas. best 4.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.14	6.14	730.0	1
HFF CHEMBL614071	IC50	4.88	4.88	13330.0	1
HeLa CHEMBL399	IC50	4.74	4.74	18330.0	1
HCT-116 CHEMBL394	IC50	4.55	4.55	28260.0	1
HepG2 CHEMBL395	IC50	4.53	4.53	29210.0	1
A549 CHEMBL392	IC50	4.47	4.47	33970.0	1
SW-620 CHEMBL612262	IC50	4.45	4.45	35780.0	1
Cytomegalovirus CHEMBL613134	EC50	4.35	4.35	44720.0	1
Human alphaherpesvirus 3 CHEMBL613132	EC50	4.31	4.31	48900.0	1
CFPAC-1 CHEMBL613506	IC50	4.26	4.26	54880.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	730.0	nM	6.14	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	31586832
HFF	IC50	=	13330.0	nM	4.88	Cytotoxicity against human HFF cells assessed as reduction in cell viability inc...	31586832
HeLa	IC50	=	18330.0	nM	4.74	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	31586832
HCT-116	IC50	=	28260.0	nM	4.55	Antiproliferative activity against human HCT116cells assessed as reduction in ce...	31586832
HepG2	IC50	=	29210.0	nM	4.53	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	31586832
A549	IC50	=	33970.0	nM	4.47	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31586832
SW-620	IC50	=	35780.0	nM	4.45	Antiproliferative activity against human SW620 cells assessed as reduction in ce...	31586832
Cytomegalovirus	EC50	=	44720.0	nM	4.35	Antiviral activity against Cytomegalovirus AD169 infected in human HELF cells as...	31586832
Human alphaherpesvirus 3	EC50	=	48900.0	nM	4.31	Antiviral activity against thymidine kinase positive Varicella zoster virus infe...	31586832
CFPAC-1	IC50	=	54880.0	nM	4.26	Antiproliferative activity against human CFPAC-1 cells assessed as reduction in ...	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