Compound Detail

CHEMBL4091018

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CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC(=O)[C@@]43C)[C@]1(O)[C@@H](OC(C)=O)C[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4091018
Phase	Preclinical
Structure Type	MOL
InChI Key	YMXVSWADOPNEQY-KFJJRNTLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

684.8

MW (Da)

1.65

ALogP

HBA

HBD

220.3

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 6.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LNCaP CHEMBL612518	IC50	6.92	6.92	120.0	1
PC-3M CHEMBL4296484	IC50	6.37	6.37	430.0	1
NCI-H460 CHEMBL396	IC50	5.6	5.6	2500.0	1
SF-268 CHEMBL613977	IC50	5.55	5.55	2800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LNCaP	IC50	=	120.0	nM	6.92	Cytotoxicity against human LNCAP cells after 72 hrs by resazurin-based colorimet...	27071003
PC-3M	IC50	=	430.0	nM	6.37	Cytotoxicity against human PC3M cells after 72 hrs by resazurin-based colorimetr...	27071003
NCI-H460	IC50	=	2500.0	nM	5.6	Cytotoxicity against human NCI-H460 cells after 72 hrs by resazurin-based colori...	27071003
SF-268	IC50	=	2800.0	nM	5.55	Cytotoxicity against human SF268 cells after 72 hrs by resazurin-based colorimet...	27071003

PubMed	DOI	Target Context	# Activities
28257574	10.1021/acs.jmedchem.7b00069	ACHN	1
27071003	10.1021/acs.jnatprod.5b00911	LNCaP	1
27071003	10.1021/acs.jnatprod.5b00911	PC-3M	1
27071003	10.1021/acs.jnatprod.5b00911	MCF7	1
27071003	10.1021/acs.jnatprod.5b00911	NCI-H460	1
27071003	10.1021/acs.jnatprod.5b00911	SF-268	1
27071003	10.1021/acs.jnatprod.5b00911	HFF	1

Data from ChEMBL 36 via Core Engine