Compound Detail

CHEMBL3754791

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COc1cccc2c(=O)c3c(O)cc4c(c3n(C)c12)C=CC(C)(C)O4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3754791
Phase	Preclinical
Structure Type	MOL
InChI Key	UNXDMEUOZWETRG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

337.4

MW (Da)

3.59

ALogP

HBA

HBD

60.7

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 5.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.35	5.35	4500.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.16	4.16	70000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	4500.0	nM	5.35	Inhibition of serum-opsonized zymosan-induced oxidative burst in whole blood (un...	26711890
NON-PROTEIN TARGET	IC50	=	70000.0	nM	4.16	Cytotoxicity against human PC3 cells after 3 days by MTT assay	26711890

PubMed	DOI	Target Context	# Activities
26711890	10.1016/j.bmcl.2015.12.028	NON-PROTEIN TARGET	2
26711890	10.1016/j.bmcl.2015.12.028	Unchecked	1
26711890	10.1016/j.bmcl.2015.12.028	Bacillus subtilis	1
26711890	10.1016/j.bmcl.2015.12.028	Staphylococcus aureus	1
26711890	10.1016/j.bmcl.2015.12.028	Escherichia coli	1
26711890	10.1016/j.bmcl.2015.12.028	Rhizomucor miehei	1
26711890	10.1016/j.bmcl.2015.12.028	Candida albicans	1
26711890	10.1016/j.bmcl.2015.12.028	Globisporangium ultimum	1
26711890	10.1016/j.bmcl.2015.12.028	Rhizoctonia solani	1
29975532	10.1021/acs.jnatprod.7b00938	A549	1
29975532	10.1021/acs.jnatprod.7b00938	MDA-MB-231	1
29975532	10.1021/acs.jnatprod.7b00938	HepG2	1

Data from ChEMBL 36 via Core Engine