Compound Detail

CHEMBL5177559

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5177559
Phase	Preclinical
Structure Type	MOL
InChI Key	XILNIDOTPLDBAX-RCHORZLTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

510.5

MW (Da)

1.46

ALogP

HBA

HBD

136.4

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.92	5.92	1200.0	1
A549 CHEMBL392	IC50	5.38	5.38	4200.0	1
SGC-7901 CHEMBL614909	IC50	5.04	5.04	9100.0	1
HepG2 CHEMBL395	IC50	5.03	5.03	9400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	1200.0	nM	5.92	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	35608269
A549	IC50	=	4200.0	nM	5.38	Antiproliferative activity against human A549 cells assessed as reduction in cel...	35608269
SGC-7901	IC50	=	9100.0	nM	5.04	Antiproliferative activity against human SGC-7901 cells assessed as reduction in...	35608269
HepG2	IC50	=	9400.0	nM	5.03	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	35608269

PubMed	DOI	Target Context	# Activities
35608269	10.1021/acs.jnatprod.2c00101	RAW264.7	2
35608269	10.1021/acs.jnatprod.2c00101	A549	1
35608269	10.1021/acs.jnatprod.2c00101	HepG2	1
35608269	10.1021/acs.jnatprod.2c00101	MCF7	1
35608269	10.1021/acs.jnatprod.2c00101	SGC-7901	1
35608269	10.1021/acs.jnatprod.2c00101	L02	1

Data from ChEMBL 36 via Core Engine