Compound Detail

CHEMBL376487

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O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)c1cscn1)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL376487
Phase	Preclinical
Structure Type	MOL
InChI Key	ZUDPNSAXFSEWCD-SANMLTNESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

551.7

MW (Da)

7.16

ALogP

HBA

HBD

109.0

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 7.52

EC50 3 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatitis C virus CHEMBL379	IC50	7.52	7.02	30.0	2
Unchecked CHEMBL612545	IC50	6.52	6.52	300.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	6.4	6.38	400.0	2
Hepatitis C virus CHEMBL379	EC50	5.77	5.66	1700.0	3
Cytochrome P450 2C9 CHEMBL3397	IC50	5.64	5.64	2300.0	2
Cytochrome P450 2C19 CHEMBL3622	IC50	5.62	5.62	2400.0	2
Cytochrome P450 2D6 CHEMBL289	IC50	5.4	5.4	4000.0	2
Cytochrome P450 1A2 CHEMBL3356	IC50	4.52	4.52	30000.0	1

Parameter	Value	Units	Species
T1/2	26.0	hr	Homo sapiens
T1/2	0.4333	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatitis C virus	IC50	=	30.0	nM	7.52	Inhibition of HCV 1b NS5Bdelta21 polymerase assessed as [3H]UTP incorporated int...	20185309
Unchecked	IC50	=	300.0	nM	6.52	Inhibition of HCV NS5B polymerase	15615537
Hepatitis C virus	IC50	=	300.0	nM	6.52	Inhibition of N-terminal hexahistidine tagged HCV 1b NS5B polymerase expressed i...	19945870
Cytochrome P450 3A4	IC50	=	400.0	nM	6.4	Inhibition of human liver CYP3A4	19945870
Cytochrome P450 3A4	IC50	=	440.0	nM	6.36	Inhibition of CYP3A4	20185309
Hepatitis C virus	EC50	=	1700.0	nM	5.77	Inhibition of subgenomic HCV RNA replication in Huh7 cells by cell-based replico...	15615537
Hepatitis C virus	EC50	=	1700.0	nM	5.77	Antiviral activity against Hepatitis C virus subtype 1b by cell-based replicon a...	19945870
Cytochrome P450 2C9	IC50	=	2300.0	nM	5.64	Inhibition of human liver CYP2C9	19945870
Cytochrome P450 2C9	IC50	=	2300.0	nM	5.64	Inhibition of CYP2C9	20185309
Cytochrome P450 2C19	IC50	=	2400.0	nM	5.62	Inhibition of human liver CYP2C19	19945870
Cytochrome P450 2C19	IC50	=	2400.0	nM	5.62	Inhibition of CYP2C19	20185309
Hepatitis C virus	EC50	=	3600.0	nM	5.44	Antiviral activity against HCV1b in human Huh7 cells assessed as reduction of vi...	20185309
Cytochrome P450 2D6	IC50	=	4000.0	nM	5.4	Inhibition of human liver CYP2D6	19945870
Cytochrome P450 2D6	IC50	=	4000.0	nM	5.4	Inhibition of CYP2D6	20185309
Cytochrome P450 1A2	IC50	=	30000.0	nM	4.52	Inhibition of CYP1A2	20185309

PubMed	DOI	Target Context	# Activities
15615537	10.1021/jm040134d	Unchecked	3
19945870	10.1016/j.bmcl.2009.10.136	Hepatitis C virus	2
19945870	10.1016/j.bmcl.2009.10.136	No relevant target	2
20185309	10.1016/j.bmcl.2010.02.003	Hepatitis C virus	2
19945870	10.1016/j.bmcl.2009.10.136	Cytochrome P450 3A4	1
20185309	10.1016/j.bmcl.2010.02.003	ADMET	1
20185309	10.1016/j.bmcl.2010.02.003	Cytochrome P450 3A4	1
20185309	10.1016/j.bmcl.2010.02.003	Cytochrome P450 2D6	1
20185309	10.1016/j.bmcl.2010.02.003	Cytochrome P450 2C19	1
20185309	10.1016/j.bmcl.2010.02.003	Cytochrome P450 2C9	1
20185309	10.1016/j.bmcl.2010.02.003	Cytochrome P450 1A2	1
20185309	10.1016/j.bmcl.2010.02.003	Liver microsomes	1
20185309	10.1016/j.bmcl.2010.02.003	No relevant target	1
19945870	10.1016/j.bmcl.2009.10.136	Cytochrome P450 2D6	1
19945870	10.1016/j.bmcl.2009.10.136	Cytochrome P450 2C19	1
19945870	10.1016/j.bmcl.2009.10.136	Cytochrome P450 2C9	1
19945870	10.1016/j.bmcl.2009.10.136	Cytochrome P450 1A2	1
19945870	10.1016/j.bmcl.2009.10.136	Liver microsomes	1
15615537	10.1021/jm040134d	No relevant target	1
15615537	10.1021/jm040134d	Hepatitis C virus	1

Data from ChEMBL 36 via Core Engine