Compound Detail

CHEMBL4869335

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C/C(=C1/C(=O)C[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC(=O)[C@]12C)[C@H]1C[C@]2(C)O[C@]2(C)C(=O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4869335
Phase	Preclinical
Structure Type	MOL
InChI Key	ZHKCPWIMFGFTGL-ZRKMWVMKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

496.6

MW (Da)

2.01

ALogP

HBA

HBD

122.8

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	5.64	4.905	2300.0	2
NCI-H460 CHEMBL396	IC50	5.19	5.19	6500.0	1
SF-268 CHEMBL613977	IC50	5.14	5.14	7200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	2300.0	nM	5.64	Cytotoxicity against human PC-3 cells assessed as cell growth inhibition measure...	33586438
NCI-H460	IC50	=	6500.0	nM	5.19	Cytotoxicity against human NCI-H460 cells assessed as cell growth inhibition mea...	33586438
SF-268	IC50	=	7200.0	nM	5.14	Cytotoxicity against human SF-268 cells assessed as cell growth inhibition measu...	33586438
PC-3	IC50	=	68000.0	nM	4.17	Cytotoxicity against human PC-3 cells assessed as cell growth inhibition measure...	33586438

PubMed	DOI	Target Context	# Activities
33586438	10.1021/acs.jnatprod.0c00380	PC-3	2
33586438	10.1021/acs.jnatprod.0c00380	MCF7	2
33586438	10.1021/acs.jnatprod.0c00380	NCI-H460	1
33586438	10.1021/acs.jnatprod.0c00380	SF-268	1
33586438	10.1021/acs.jnatprod.0c00380	WI-38	1

Data from ChEMBL 36 via Core Engine