Compound Detail

CHEMBL4855552

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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@@](O)(CC[C@H]1[C@H]3C[C@@H](O)[C@@]3(Cl)CC=CC(=O)[C@]13C)C(=O)O[C@@]24C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4855552
Phase	Preclinical
Structure Type	MOL
InChI Key	GRIKWNYWUSFVAN-YNFQNUNOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

563.0

MW (Da)

0.87

ALogP

HBA

HBD

156.7

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SF-268 CHEMBL613977	IC50	6.3	6.3	500.0	1
NCI-H460 CHEMBL396	IC50	6.22	6.22	600.0	1
PC-3 CHEMBL390	IC50	6.1	6.1	800.0	1
MCF7 CHEMBL387	IC50	5.92	5.92	1200.0	1
WI-38 CHEMBL614391	IC50	5.5	5.5	3200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SF-268	IC50	=	500.0	nM	6.3	Cytotoxicity against human SF-268 cells assessed as cell growth inhibition measu...	33586438
NCI-H460	IC50	=	600.0	nM	6.22	Cytotoxicity against human NCI-H460 cells assessed as cell growth inhibition mea...	33586438
PC-3	IC50	=	800.0	nM	6.1	Cytotoxicity against human PC-3 cells assessed as cell growth inhibition measure...	33586438
MCF7	IC50	=	1200.0	nM	5.92	Cytotoxicity against human MCF7 cells assessed as cell growth inhibition measure...	33586438
WI-38	IC50	=	3200.0	nM	5.5	Cytotoxicity against human WI-38 cells assessed as cell growth inhibition measur...	33586438

PubMed	DOI	Target Context	# Activities
33586438	10.1021/acs.jnatprod.0c00380	PC-3	1
33586438	10.1021/acs.jnatprod.0c00380	MCF7	1
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