Compound Detail

CHEMBL4850591

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C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@]5([C@H]2C1=O)[C@@](O)(CC[C@H]1[C@H]4C[C@@H](O)[C@@]2(Cl)CC=CC(=O)[C@]12C)C(=O)O[C@@]35C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4850591
Phase	Preclinical
Structure Type	MOL
InChI Key	YNEPXUIPALKHAU-IFSNGKJOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

563.0

MW (Da)

0.97

ALogP

HBA

HBD

145.7

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H460 CHEMBL396	IC50	6.22	6.22	600.0	1
SF-268 CHEMBL613977	IC50	6.1	6.1	800.0	1
PC-3 CHEMBL390	IC50	6.0	6.0	1000.0	1
MCF7 CHEMBL387	IC50	5.68	5.68	2100.0	1
WI-38 CHEMBL614391	IC50	5.41	5.41	3900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H460	IC50	=	600.0	nM	6.22	Cytotoxicity against human NCI-H460 cells assessed as cell growth inhibition mea...	33586438
SF-268	IC50	=	800.0	nM	6.1	Cytotoxicity against human SF-268 cells assessed as cell growth inhibition measu...	33586438
PC-3	IC50	=	1000.0	nM	6.0	Cytotoxicity against human PC-3 cells assessed as cell growth inhibition measure...	33586438
MCF7	IC50	=	2100.0	nM	5.68	Cytotoxicity against human MCF7 cells assessed as cell growth inhibition measure...	33586438
WI-38	IC50	=	3900.0	nM	5.41	Cytotoxicity against human WI-38 cells assessed as cell growth inhibition measur...	33586438

PubMed	DOI	Target Context	# Activities
33586438	10.1021/acs.jnatprod.0c00380	PC-3	1
33586438	10.1021/acs.jnatprod.0c00380	MCF7	1
33586438	10.1021/acs.jnatprod.0c00380	NCI-H460	1
33586438	10.1021/acs.jnatprod.0c00380	SF-268	1
33586438	10.1021/acs.jnatprod.0c00380	WI-38	1

Data from ChEMBL 36 via Core Engine