Compound Detail

CHEMBL3261720

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COc1c(O)cc2oc3cc(O)c(CCC(C)C)c(O)c3c(=O)c2c1CCC(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3261720
Phase	Preclinical
Structure Type	MOL
InChI Key	HPZRMYXEESOBKU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.5

MW (Da)

5.25

ALogP

HBA

HBD

100.1

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H460 CHEMBL396	IC50	5.38	5.38	4170.0	1
ASPC1 CHEMBL612588	IC50	5.33	5.33	4640.0	1
MDA-MB-231 CHEMBL400	IC50	5.31	5.31	4910.0	1
SW-620 CHEMBL612262	IC50	5.19	5.19	6420.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.18	5.18	6540.0	1
Sphingomyelin phosphodiesterase CHEMBL2760	IC50	5.0	4.98	10090.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H460	IC50	=	4170.0	nM	5.38	Cytotoxicity against human NCI-H460 cells assessed as inhibition of cell prolife...	24717154
ASPC1	IC50	=	4640.0	nM	5.33	Cytotoxicity against human AsPC1 cells assessed as inhibition of cell proliferat...	24717154
MDA-MB-231	IC50	=	4910.0	nM	5.31	Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell proli...	24717154
SW-620	IC50	=	6420.0	nM	5.19	Cytotoxicity against human SW620 cells assessed as inhibition of cell proliferat...	24717154
NON-PROTEIN TARGET	IC50	=	6540.0	nM	5.18	Cytotoxicity against mouse B16F10 cells assessed as inhibition of cell prolifera...	24717154
Sphingomyelin phosphodiesterase	IC50	=	10090.0	nM	5.0	Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingom...	29649738
Sphingomyelin phosphodiesterase	IC50	=	10900.0	nM	4.96	Inhibition of aSMase (unknown origin) by fluorescence based analysis	33395289

PubMed	DOI	Target Context	# Activities
26681070	10.1021/acs.jmedchem.5b01500	ADMET	7
36940608	10.1016/j.bmc.2023.117232	Staphylococcus aureus	5
26681070	10.1021/acs.jmedchem.5b01500	Staphylococcus aureus	3
24717154	10.1016/j.bmcl.2014.03.047	NCI-H460	1
24717154	10.1016/j.bmcl.2014.03.047	ASPC1	1
24717154	10.1016/j.bmcl.2014.03.047	MDA-MB-231	1
24717154	10.1016/j.bmcl.2014.03.047	SW-620	1
24717154	10.1016/j.bmcl.2014.03.047	NON-PROTEIN TARGET	1
24717154	10.1016/j.bmcl.2014.03.047	No relevant target	1
25474410	10.1021/jm501285x	Staphylococcus aureus	1
26681070	10.1021/acs.jmedchem.5b01500	Bacillus cereus	1
29649738	10.1016/j.ejmech.2018.03.065	Sphingomyelin phosphodiesterase	1
33395289	10.1021/acs.jmedchem.0c01664	Sphingomyelin phosphodiesterase	1
36940608	10.1016/j.bmc.2023.117232	Escherichia coli	1
36940608	10.1016/j.bmc.2023.117232	Salmonella enteritidis	1

Data from ChEMBL 36 via Core Engine