Compound Detail

CHEMBL227719

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O=C(/C=C/C=C/c1ccccc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL227719
Phase	Preclinical
Structure Type	MOL
InChI Key	QONKLJMPKWQQFG-HPIZBCMHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

234.3

MW (Da)

4.14

ALogP

HBA

HBD

17.1

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAW264.7 CHEMBL612557	IC50	4.35	4.35	44300.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAW264.7	IC50	=	44600.0	nM	4.35	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS/...	-
RAW264.7	IC50	=	44565.62	nM	4.35	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS/...	-
RAW264.7	IC50	=	44300.0	nM	4.35	Cytotoxicity against mouse RAW264.7 cells by MTT assay	-

PubMed	DOI	Target Context	# Activities
25666820	10.1016/j.bmcl.2015.01.027	NON-PROTEIN TARGET	6
-	10.1039/C4MD00541D	RAW264.7	4
27267003	10.1016/j.ejmech.2016.05.040	No relevant target	4
18584918	10.1016/j.ejmech.2008.05.010	Staphylococcus aureus	2
25666820	10.1016/j.bmcl.2015.01.027	ADMET	2
17007965	10.1016/j.ejmech.2006.08.012	Candida albicans	1
18584918	10.1016/j.ejmech.2008.05.010	Escherichia coli	1
-	10.1007/s00044-010-9305-6	Culex quinquefasciatus	1
25278230	10.1016/j.bmcl.2014.09.028	No relevant target	1

Data from ChEMBL 36 via Core Engine