Compound Detail

CHEMBL491618

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COC1=CC(=O)[C@]2(C=C1OC)OC[C@H]1Oc3c4c(cc(O)c3C(=O)[C@H]12)OC(C)(C)C=C4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL491618
Phase	Preclinical
Structure Type	MOL
InChI Key	ZBTGBOZTIJWBIP-ICPLQIHGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.4

MW (Da)

2.55

ALogP

HBA

HBD

100.5

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L5178Y CHEMBL614720	IC50	5.89	5.89	1300.0	1
Unchecked CHEMBL612545	IC50	5.67	5.395	2120.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L5178Y	IC50	=	1300.0	nM	5.89	Cytotoxicity against mouse L5178Y cells by MTT assay	28075580
Unchecked	IC50	=	2120.0	nM	5.67	Inhibition of TNF-alpha-induced NF-kappaB activation in human HeLa cells by SEAP...	18841906
Unchecked	IC50	=	7650.0	nM	5.12	Inhibition of LPS-induced NF-kappaB activation in mouse RAW264.7 cells by SEAP r...	18841906

PubMed	DOI	Target Context	# Activities
18841906	10.1021/np800383q	MCF7	6
18841906	10.1021/np800383q	Unchecked	3
28075580	10.1021/acs.jnatprod.6b00809	L5178Y	1
31980363	10.1016/j.bmc.2019.115279	SU.86.86	1

Data from ChEMBL 36 via Core Engine