Compound Detail

CHEMBL4075872

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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)CC[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4075872
Phase	Preclinical
Structure Type	MOL
InChI Key	XREKQGGCWMMSMC-IJXJJIRRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

626.7

MW (Da)

2.11

ALogP

HBA

HBD

194.0

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LNCaP CHEMBL612518	IC50	6.68	6.68	210.0	1
PC-3M CHEMBL4296484	IC50	6.25	6.25	560.0	1
MCF7 CHEMBL387	IC50	5.66	5.66	2200.0	1
NCI-H460 CHEMBL396	IC50	5.42	5.42	3800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LNCaP	IC50	=	210.0	nM	6.68	Cytotoxicity against human LNCAP cells after 72 hrs by resazurin-based colorimet...	27071003
PC-3M	IC50	=	560.0	nM	6.25	Cytotoxicity against human PC3M cells after 72 hrs by resazurin-based colorimetr...	27071003
MCF7	IC50	=	2200.0	nM	5.66	Cytotoxicity against human MCF7 cells after 72 hrs by resazurin-based colorimetr...	27071003
NCI-H460	IC50	=	3800.0	nM	5.42	Cytotoxicity against human NCI-H460 cells after 72 hrs by resazurin-based colori...	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