Compound Detail

CHEMBL3120494

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COC(=O)Cc1ccc(O)c(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3120494
Phase	Preclinical
Structure Type	MOL
InChI Key	UGFILLIGHGZLHE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

182.2

MW (Da)

0.81

ALogP

HBA

HBD

66.8

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 4.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.71	4.71	19530.0	1
2-heptyl-4(1H)-quinolone synthase PqsD CHEMBL3559673	IC50	4.64	4.64	23000.0	1
Unchecked CHEMBL612545	IC50	4.1	4.1	80000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	19530.0	nM	4.71	Antiviral activity against Influenza A virus (A/Vietnam/1194/2004(H5N1)) infecte...	24803363
2-heptyl-4(1H)-quinolone synthase PqsD	IC50	=	23000.0	nM	4.64	Inhibition of Pseudomonas aeruginosa recombinant PqsD expressed in Escherichia c...	25437621
Unchecked	IC50	=	80000.0	nM	4.1	Inhibition of M-CSF/RANKL-induced osteoclast differentiation in C57BL/6 mouse bo...	31257875

PubMed	DOI	Target Context	# Activities
24245939	10.1021/np400518k	HT-22	5
30850166	10.1016/j.bmcl.2019.02.032	Unchecked	2
31257875	10.1021/acs.jmedchem.9b00270	MC3T3-E1	2
24803363	10.1016/j.bmcl.2014.04.057	MDCK	1
24803363	10.1016/j.bmcl.2014.04.057	Unchecked	1
24803363	10.1016/j.bmcl.2014.04.057	NON-PROTEIN TARGET	1
25437621	10.1016/j.ejmech.2014.11.055	2-heptyl-4(1H)-quinolone synthase PqsD	1
25437621	10.1016/j.ejmech.2014.11.055	Unchecked	1
31257875	10.1021/acs.jmedchem.9b00270	Unchecked	1

Data from ChEMBL 36 via Core Engine