Compound Detail

CHEMBL1172319

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O=C1/C(=C/c2cccc(O)c2)Oc2cc(O)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1172319
Phase	Preclinical
Structure Type	MOL
InChI Key	ZVSCXJXQVYHWIJ-AUWJEWJLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

254.2

MW (Da)

2.71

ALogP

HBA

HBD

66.8

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	5.78	5.78	1680.0	1
RAW264.7 CHEMBL612557	IC50	5.03	4.68	9300.0	2
Unchecked CHEMBL612545	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	1680.0	nM	5.78	Inhibition of TNF-alpha-induced adhesion of BCECF-labeled human U937 cells to hu...	28646757
RAW264.7	IC50	=	9300.0	nM	5.03	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-...	21723122
Unchecked	IC50	=	10000.0	nM	5.0	Inhibition of HCV genotype 1b J4 N-terminal His-tagged NS5Bdelta21 polymerase ex...	21699179
RAW264.7	IC50	=	47230.0	nM	4.33	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-...	21723122

PubMed	DOI	Target Context	# Activities
28646757	10.1016/j.ejmech.2017.06.018	HT-29	7
20392544	10.1016/j.ejmech.2010.03.023	NAD(P)H dehydrogenase [quinone] 1	3
21723122	10.1016/j.bmcl.2011.05.117	RAW264.7	3
20392544	10.1016/j.ejmech.2010.03.023	ADMET	2
21699179	10.1021/jm200242p	Unchecked	2
20392544	10.1016/j.ejmech.2010.03.023	Aryl hydrocarbon receptor	1
21699179	10.1021/jm200242p	Huh-7	1
21699179	10.1021/jm200242p	HEK293	1
28651984	10.1016/j.bmcl.2017.06.040	Unchecked	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