Compound Detail

CHEMBL5173888

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C=C1C(=O)O[C@@H]2C[C@@]1(C)[C@@H]1C(=O)[C@@]3(O)O[C@]14[C@@]2(C)OC(=O)[C@@]4(O)CC[C@H]1[C@H]3CC=C2CC=CC(=O)[C@@]21C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5173888
Phase	Preclinical
Structure Type	MOL
InChI Key	OZDVKLAQLVYYJW-RCHORZLTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

510.5

MW (Da)

1.46

ALogP

HBA

HBD

136.4

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

Natural Product First in Class Prodrug

IC50 4 meas. best 5.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SGC-7901 CHEMBL614909	IC50	5.55	5.55	2800.0	1
MCF7 CHEMBL387	IC50	5.12	5.12	7600.0	1
A549 CHEMBL392	IC50	5.05	5.05	8900.0	1
HepG2 CHEMBL395	IC50	4.88	4.88	13200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SGC-7901	IC50	=	2800.0	nM	5.55	Antiproliferative activity against human SGC-7901 cells assessed as reduction in...	35608269
MCF7	IC50	=	7600.0	nM	5.12	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	35608269
A549	IC50	=	8900.0	nM	5.05	Antiproliferative activity against human A549 cells assessed as reduction in cel...	35608269
HepG2	IC50	=	13200.0	nM	4.88	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