Compound Detail

CHEMBL4572057

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C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)/C=C(C)/C=C/C=C(\C)C(Cc1nc(OC)c(OC)c(O)c1C)OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4572057
Phase	Preclinical
Structure Type	MOL
InChI Key	JYSJQDSRHUVMMP-IBQWKWBASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

607.7

MW (Da)

2.91

ALogP

HBA

HBD

160.2

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ACHN CHEMBL614519	IC50	5.77	5.77	1700.0	1
786-0 CHEMBL613102	IC50	4.55	4.55	28000.0	1
OS-RC-2 CHEMBL2366188	IC50	4.22	4.22	60000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ACHN	IC50	=	1700.0	nM	5.77	Cytotoxicity against human ACHN cells assessed as reduction in cell viability me...	31298537
786-0	IC50	=	28000.0	nM	4.55	Cytotoxicity against human 786-O cells assessed as reduction in cell viability m...	31298537
OS-RC-2	IC50	=	60000.0	nM	4.22	Cytotoxicity against human OS-RC2 cells assessed as reduction in cell viability ...	31298537

PubMed	DOI	Target Context	# Activities
31298537	10.1021/acs.jmedchem.9b00598	ACHN	2
31298537	10.1021/acs.jmedchem.9b00598	OS-RC-2	1
31298537	10.1021/acs.jmedchem.9b00598	HK-2	1
31298537	10.1021/acs.jmedchem.9b00598	786-0	1

Data from ChEMBL 36 via Core Engine