Compound Detail

CHEMBL1814449

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O=C1/C(=C/c2ccc(C3CCCCC3)cc2)Oc2cc(O)cc(O)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1814449
Phase	Preclinical
Structure Type	MOL
InChI Key	CFQQYZPQNOGQHM-GRSHGNNSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

336.4

MW (Da)

4.76

ALogP

HBA

HBD

66.8

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.64	5.64	2300.0	1
IMR-90 CHEMBL612577	IC50	4.51	4.51	31000.0	1
BEAS-2B CHEMBL4296403	IC50	4.48	4.48	33000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	2300.0	nM	5.64	Inhibition of HCV genotype 1b J4 N-terminal His-tagged NS5Bdelta21 polymerase ex...	21699179
IMR-90	IC50	=	31000.0	nM	4.51	Cytotoxicity against human IMR90 cells assessed as reduction in cell viability a...	30665143
BEAS-2B	IC50	=	33000.0	nM	4.48	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
38109811	10.1016/j.bmc.2023.117559	Unchecked	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
38109811	10.1016/j.bmc.2023.117559	Metallo-beta-lactamase type 2	1

Data from ChEMBL 36 via Core Engine