Compound Detail

CHEMBL463125

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CC(C)=CCc1c(O)ccc2cc(-c3cc(O)cc(O)c3)oc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL463125
Phase	Preclinical
Structure Type	MOL
InChI Key	PMSZSXKBGUQXFG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.4

MW (Da)

4.73

ALogP

HBA

HBD

73.8

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 5.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 1 CHEMBL221	IC50	5.31	5.31	4900.0	1
Prostaglandin G/H synthase 2 CHEMBL230	IC50	4.5	4.5	31800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 1	IC50	=	4900.0	nM	5.31	Inhibition of COX1	11858749
Prostaglandin G/H synthase 2	IC50	=	31800.0	nM	4.5	Inhibition of COX2	11858749

PubMed	DOI	Target Context	# Activities
25461329	10.1016/j.ejmech.2014.11.047	No relevant target	5
25461329	10.1016/j.ejmech.2014.11.047	Escherichia coli	3
25461329	10.1016/j.ejmech.2014.11.047	Klebsiella pneumoniae	3
25461329	10.1016/j.ejmech.2014.11.047	Pseudomonas aeruginosa	3
25461329	10.1016/j.ejmech.2014.11.047	Citrobacter freundii	2
25461329	10.1016/j.ejmech.2014.11.047	Shigella dysenteriae	2
25461329	10.1016/j.ejmech.2014.11.047	Salmonella typhi	2
25461329	10.1016/j.ejmech.2014.11.047	Bacillus cereus	2
25461329	10.1016/j.ejmech.2014.11.047	Staphylococcus aureus	2
25461329	10.1016/j.ejmech.2014.11.047	Enterococcus faecalis	2
25461329	10.1016/j.ejmech.2014.11.047	Candida albicans	2
25461329	10.1016/j.ejmech.2014.11.047	Microsporum audouinii	2
11858749	10.1021/np010451c	Prostaglandin G/H synthase 1	1
11858749	10.1021/np010451c	Prostaglandin G/H synthase 2	1
11858749	10.1021/np010451c	Unchecked	1

Data from ChEMBL 36 via Core Engine