Compound Detail

CHEMBL1210273

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C[C@H]1CC[C@H](n2nncc2-c2cc(-c3ccccc3)sc2C(=O)O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1210273
Phase	Preclinical
Structure Type	MOL
InChI Key	RKUUHFVPWHELPT-CTYIDZIISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.5

MW (Da)

5.12

ALogP

HBA

HBD

68.0

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 3 meas. best 6.22

EC50 1 meas. best 4.82

IC50 1 meas. best 10.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	10.0	10.0	0.1	1
RNA-directed RNA polymerase CHEMBL4296320	Kd	6.22	5.785	597.0	2
Unchecked CHEMBL612545	Kd	6.07	6.07	860.0	1
Hepatitis C virus CHEMBL379	EC50	4.82	4.82	15000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.1	nM	10.0	Inhibition of HCV GT1b NS5B polymerase	20584604
RNA-directed RNA polymerase	Kd	=	597.0	nM	6.22	Inhibition of HCV NS5B polymerase M414T mutant	20584604
Unchecked	Kd	=	860.0	nM	6.07	Inhibition of wild type HCV GT1b NS5B polymerase	20584604
RNA-directed RNA polymerase	Kd	=	4480.0	nM	5.35	Inhibition of HCV NS5B polymerase L419M mutant	20584604
Hepatitis C virus	EC50	=	15000.0	nM	4.82	Antiviral activity against HSV Con1 GT1b infected in HuH7 cells by replicon assa...	20584604

PubMed	DOI	Target Context	# Activities
20584604	10.1016/j.bmcl.2010.06.008	Unchecked	2
20584604	10.1016/j.bmcl.2010.06.008	RNA-directed RNA polymerase	2
20584604	10.1016/j.bmcl.2010.06.008	Hepatitis C virus	1
20584604	10.1016/j.bmcl.2010.06.008	ADMET	1

Data from ChEMBL 36 via Core Engine