Compound Detail

CHEMBL220779

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O=C(O)c1ccc(O)c(O)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL220779
Phase	Preclinical
Structure Type	MOL
InChI Key	BRRSNXCXLSVPFC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

170.1

MW (Da)

0.50

ALogP

HBA

HBD

98.0

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 4.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P-selectin CHEMBL5378	IC50	4.93	4.93	11800.0	1
Unchecked CHEMBL612545	IC50	4.93	4.915	11800.0	2
L-selectin CHEMBL3161	IC50	4.82	4.82	15200.0	1
Autoinducer 2-binding periplasmic protein LuxP CHEMBL6100	IC50	4.21	4.21	61000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P-selectin	IC50	=	11800.0	nM	4.93	Inhibition of human P-selectin after 2 hrs	17302397
Unchecked	IC50	=	11800.0	nM	4.93	Inhibition of Influenza A (A/California/04/2009) (H1N1) clinical isolate N-termi...	30351002
Unchecked	IC50	=	12589.25	nM	4.9	Inhibition of Influenza A (A/California/04/2009) (H1N1) clinical isolate N-termi...	30351002
L-selectin	IC50	=	15200.0	nM	4.82	Inhibition of human L-selectin after 2 hrs	17302397
Autoinducer 2-binding periplasmic protein LuxP	IC50	=	61000.0	nM	4.21	Antagonist activity at LuxP receptor in Vibrio harveyi MM32 assessed as inhibiti...	18262415

PubMed	DOI	Target Context	# Activities
17302397	10.1021/jm060536g	HL-60	2
30351002	10.1021/acs.jmedchem.8b01363	Unchecked	2
17302397	10.1021/jm060536g	P-selectin	1
17302397	10.1021/jm060536g	L-selectin	1
17302397	10.1021/jm060536g	E-selectin	1
18262415	10.1016/j.bmcl.2008.01.081	Autoinducer 2-binding periplasmic protein LuxP	1
18262415	10.1016/j.bmcl.2008.01.081	Vibrio harveyi	1

Data from ChEMBL 36 via Core Engine