Compound Detail

CHEMBL216000

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O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)[nH]c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL216000
Phase	Preclinical
Structure Type	MOL
InChI Key	JTBGUPHSMQLZDS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

309.4

MW (Da)

5.17

ALogP

HBA

HBD

66.2

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.17

IC50 2 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RNA-directed RNA polymerase CHEMBL4296320	IC50	7.52	7.52	30.0	1
Unchecked CHEMBL612545	IC50	7.52	7.52	30.0	1
Hepatitis C virus CHEMBL379	EC50	5.17	5.17	6700.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RNA-directed RNA polymerase	IC50	=	30.0	nM	7.52	Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA	16908138
Unchecked	IC50	=	30.0	nM	7.52	Inhibition of histidine-tagged HCV NS5Bdelta21 by scintillation proximity assay	20074949
Hepatitis C virus	EC50	=	6700.0	nM	5.17	Inhibition of HCV RNA replication by replicon assay	16908138
Hepatitis C virus	EC50	=	6700.0	nM	5.17	Antiviral activity against Hepatitis C virus subtype 1b infected in human Huh7 c...	20074949

PubMed	DOI	Target Context	# Activities
16908138	10.1016/j.bmcl.2006.07.074	Genome polyprotein	1
16908138	10.1016/j.bmcl.2006.07.074	DNA-directed RNA polymerase II subunit RPB1	1
16908138	10.1016/j.bmcl.2006.07.074	RNA-directed RNA polymerase	1
16908138	10.1016/j.bmcl.2006.07.074	Hepatitis C virus	1
20074949	10.1016/j.bmcl.2009.12.101	Unchecked	1
20074949	10.1016/j.bmcl.2009.12.101	Hepatitis C virus	1

Data from ChEMBL 36 via Core Engine