Compound Detail

CHEMBL5204565

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C[C@]12C(=O)C=CCC1=CC[C@@H]1[C@@H]2CC[C@]2(O)C(=O)O[C@@]3(C)[C@H]4C[C@@]5(C)[C@@H]6C(=O)[C@@]1(OC[C@@]5(O)C(=O)O4)O[C@@]632

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5204565
Phase	Preclinical
Structure Type	MOL
InChI Key	PNYKUCBMESQGTF-QHHDFGKYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

526.5

MW (Da)

0.67

ALogP

HBA

HBD

145.7

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 4.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.98	4.98	10500.0	1
SGC-7901 CHEMBL614909	IC50	4.92	4.92	12100.0	1
A549 CHEMBL392	IC50	4.91	4.91	12200.0	1
HepG2 CHEMBL395	IC50	4.78	4.78	16800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	10500.0	nM	4.98	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	35608269
SGC-7901	IC50	=	12100.0	nM	4.92	Antiproliferative activity against human SGC-7901 cells assessed as reduction in...	35608269
A549	IC50	=	12200.0	nM	4.91	Antiproliferative activity against human A549 cells assessed as reduction in cel...	35608269
HepG2	IC50	=	16800.0	nM	4.78	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	35608269

PubMed	DOI	Target Context	# Activities
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	RAW264.7	1
35608269	10.1021/acs.jnatprod.2c00101	L02	1

Data from ChEMBL 36 via Core Engine