Compound Detail

CHEMBL107703

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COc1ccc(CC(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL107703
Phase	Preclinical
Structure Type	MOL
InChI Key	KTVVIQKGFNOEAM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

374.4

MW (Da)

3.59

ALogP

HBA

HBD

83.8

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Arachidonate 5-lipoxygenase CHEMBL2980	IC50	6.3	6.3	500.0	1
Unchecked CHEMBL612545	IC50	6.3	6.3	500.0	1
ADMET CHEMBL612558	IC50	5.96	5.96	1100.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	500.0	nM	6.3	Inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes using nor...	11262091
Arachidonate 5-lipoxygenase	IC50	=	500.0	nM	6.3	Inhibitory activity against 5-lipoxygenase (inhibition of 5-HETE and LTB4 biosyn...	8258834
ADMET	IC50	=	1100.0	nM	5.96	Concentration required to inhibit 50% growth of HaCaT cells	11262091
ADMET	IC50	=	1100.0	nM	5.96	In vitro for antiproliferate activity against HaCaT cells	9873705

PubMed	DOI	Target Context	# Activities
11262091	10.1021/jm001073w	ADMET	5
11262091	10.1021/jm001073w	Unchecked	2
9873705	10.1016/s0960-894x(98)00580-0	ADMET	2
8258834	10.1021/jm00077a015	Arachidonate 5-lipoxygenase	1
8258834	10.1021/jm00077a015	ADMET	1
8258834	10.1021/jm00077a015	Unchecked	1
9873705	10.1016/s0960-894x(98)00580-0	No relevant target	1
9873705	10.1016/s0960-894x(98)00580-0	Unchecked	1

Data from ChEMBL 36 via Core Engine