Compound Detail

CHEMBL4474927

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COc1cc2c(cc1OC)[C@@H](O)[C@@H]1NCCc3cc4c(c-2c31)OCO4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4474927
Phase	Preclinical
Structure Type	MOL
InChI Key	KYZYPMCCLGNTAG-QZTJIDSGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

341.4

MW (Da)

2.33

ALogP

HBA

HBD

69.2

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	5.7	5.7	2000.0	1
HCT-116 CHEMBL394	IC50	5.4	5.4	4000.0	1
HepG2 CHEMBL395	IC50	5.04	5.04	9100.0	1
MCF7 CHEMBL387	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	2000.0	nM	5.7	Cytotoxicity against human HL60 cells assessed as cell growth inhibition after 7...	31403289
HCT-116	IC50	=	4000.0	nM	5.4	Cytotoxicity against human HCT116 cells assessed as cell growth inhibition after...	31403289
HepG2	IC50	=	9100.0	nM	5.04	Cytotoxicity against human HepG2 cells assessed as cell growth inhibition after ...	31403289
MCF7	IC50	=	10000.0	nM	5.0	Cytotoxicity against human MCF7 cells assessed as cell growth inhibition after 7...	31403289

PubMed	DOI	Target Context	# Activities
31403289	10.1021/acs.jnatprod.9b00287	MCF7	1
31403289	10.1021/acs.jnatprod.9b00287	HCT-116	1
31403289	10.1021/acs.jnatprod.9b00287	HepG2	1
31403289	10.1021/acs.jnatprod.9b00287	HL-60	1
31403289	10.1021/acs.jnatprod.9b00287	MRC5	1

Data from ChEMBL 36 via Core Engine