Compound Detail

CHEMBL496642

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C=C1C(=O)OC[C@H]1C(c1cc(OC)c(O)c(OC)c1)c1cc(OC)c2c(c1)OCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL496642
Phase	Preclinical
Structure Type	MOL
InChI Key	UGKOGWUDRSXQOZ-MJTSIZKDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.4

MW (Da)

3.01

ALogP

HBA

HBD

92.7

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 5.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.5	4.98	3160.0	3
WI-38 VA13 CHEMBL612807	IC50	4.87	4.87	13500.0	1
ADMET CHEMBL612558	IC50	4.68	4.68	20900.0	1
HepG2 CHEMBL395	IC50	4.65	4.65	22300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	3160.0	nM	5.5	Antiinflammatory activity in human A549 cells assessed as inhibition of IL1alpha...	16724842
A549	IC50	=	4230.0	nM	5.37	Antiinflammatory activity in human A549 cells assessed as inhibition of TNF-alph...	16724842
WI-38 VA13	IC50	=	13500.0	nM	4.87	Cytotoxicity against human VA13 cells	16724842
ADMET	IC50	=	20900.0	nM	4.68	Cytotoxicity against human WI38 cells	16724842
HepG2	IC50	=	22300.0	nM	4.65	Cytotoxicity against human HepG2 cells	16724842
A549	IC50	=	84700.0	nM	4.07	Cytotoxicity against human A549 cells after 24 hrs by MTT assay	16724842

PubMed	DOI	Target Context	# Activities
16724842	10.1021/np0600447	Unchecked	6
16724842	10.1021/np0600447	A549	3
16724842	10.1021/np0600447	ADMET	1
16724842	10.1021/np0600447	WI-38 VA13	1
16724842	10.1021/np0600447	HepG2	1

Data from ChEMBL 36 via Core Engine