Compound Detail

CHEMBL84152

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COC(=O)N(CC(=O)O)C(=O)c1c(F)ccc2c(C(F)(F)F)c(OC)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL84152
Phase	Preclinical
Structure Type	MOL
InChI Key	WHJWOQBDTIOZCC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.3

MW (Da)

3.30

ALogP

HBA

HBD

93.1

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rattus norvegicus CHEMBL376	IC50	7.72	6.58	19.0	3
Aldo-keto reductase family 1 member B1 CHEMBL3081	IC50	7.6	7.6	25.0	1
RNA-directed RNA polymerase CHEMBL4296320	IC50	4.82	4.82	15200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rattus norvegicus	IC50	=	19.0	nM	7.72	Inhibition of galactitol accumulation in rat RBC incubated in presence of 50 mM ...	1908522
Aldo-keto reductase family 1 member B1	IC50	=	25.0	nM	7.6	Inhibition of aldose reductase activity was measured on partially purified bovin...	1908522
Rattus norvegicus	IC50	=	340.0	nM	6.47	Inhibition of galactitol accumulation in rat lens incubated in presence of 50 mM...	1908522
Rattus norvegicus	IC50	=	2800.0	nM	5.55	Inhibition of galactitol accumulation in sciatic nerves of rat incubated in pres...	1908522
RNA-directed RNA polymerase	IC50	=	15200.0	nM	4.82	Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase	15261274

PubMed	DOI	Target Context	# Activities
1908522	10.1021/jm00112a029	Rattus norvegicus	12
1908522	10.1021/jm00112a029	Aldo-keto reductase family 1 member B1	2
15261274	10.1016/j.bmcl.2004.06.013	RNA-directed RNA polymerase	1

Data from ChEMBL 36 via Core Engine