Compound Detail

CHEMBL1814448

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CCCCc1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1814448
Phase	Preclinical
Structure Type	MOL
InChI Key	ZJIASXKAZRDVKB-MFOYZWKCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.4

MW (Da)

4.06

ALogP

HBA

HBD

66.8

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.6	5.6	2500.0	1
IMR-90 CHEMBL612577	IC50	4.1	4.1	80000.0	1
BEAS-2B CHEMBL4296403	IC50	4.05	4.05	90000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	2500.0	nM	5.6	Inhibition of HCV genotype 1b J4 N-terminal His-tagged NS5Bdelta21 polymerase ex...	21699179
IMR-90	IC50	=	80000.0	nM	4.1	Cytotoxicity against human IMR90 cells assessed as reduction in cell viability a...	30665143
BEAS-2B	IC50	=	90000.0	nM	4.05	Cytotoxicity against human BEAS2B cells assessed as reduction in cell viability ...	30665143

PubMed	DOI	Target Context	# Activities
21699179	10.1021/jm200242p	Unchecked	2
30665143	10.1016/j.ejmech.2019.01.022	BEAS-2B	2
30665143	10.1016/j.ejmech.2019.01.022	IMR-90	2
21699179	10.1021/jm200242p	Huh-7	1
21699179	10.1021/jm200242p	HEK293	1
30665143	10.1016/j.ejmech.2019.01.022	Staphylococcus aureus	1
30665143	10.1016/j.ejmech.2019.01.022	Pseudomonas aeruginosa	1

Data from ChEMBL 36 via Core Engine