Compound Detail

CHEMBL4848578

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C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)[C@H](O)CC[C@@H](C)C/C=C/[C@H]3[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4848578
Phase	Preclinical
Structure Type	MOL
InChI Key	FBVWDRPGQMSJGC-AAGUCFIISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

495.6

MW (Da)

2.46

ALogP

HBA

HBD

116.1

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 5.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.22	5.22	6000.0	1
HepG2 CHEMBL395	IC50	5.19	5.19	6400.0	1
HCT-116 CHEMBL394	IC50	5.02	5.02	9500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	6000.0	nM	5.22	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af...	34846891
HepG2	IC50	=	6400.0	nM	5.19	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a...	34846891
HCT-116	IC50	=	9500.0	nM	5.02	Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability...	34846891

PubMed	DOI	Target Context	# Activities
34846891	10.1021/acs.jnatprod.1c00907	Edwardsiella tarda	1
34846891	10.1021/acs.jnatprod.1c00907	HCT-116	1
34846891	10.1021/acs.jnatprod.1c00907	HepG2	1
34846891	10.1021/acs.jnatprod.1c00907	MCF7	1

Data from ChEMBL 36 via Core Engine