Compound Detail

CHEMBL4776257

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CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)=O)CC[C@]5(C(=O)Nc5cccc6ncccc56)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4776257
Phase	Preclinical
Structure Type	MOL
InChI Key	ZGHHUPQAIRYZJS-IETKCZLISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

626.9

MW (Da)

8.78

ALogP

HBA

HBD

85.4

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 5.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-375 CHEMBL613859	EC50	5.34	5.34	4600.0	1
A2780 CHEMBL614004	EC50	5.27	5.27	5400.0	1
FaDu CHEMBL612250	EC50	5.19	5.19	6420.0	1
MCF7 CHEMBL387	EC50	5.15	5.15	7060.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-375	EC50	=	4600.0	nM	5.34	Cytotoxicity against human A-375 cells assessed as reduction in cell viability i...	32956968
A2780	EC50	=	5400.0	nM	5.27	Cytotoxicity against human A2780 cells assessed as reduction in cell viability i...	32956968
FaDu	EC50	=	6420.0	nM	5.19	Cytotoxicity against human FaDu cells assessed as reduction in cell viability in...	32956968
MCF7	EC50	=	7060.0	nM	5.15	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	32956968

PubMed	DOI	Target Context	# Activities
32956968	10.1016/j.ejmech.2020.112815	Unchecked	5
32956968	10.1016/j.ejmech.2020.112815	A-375	1
32956968	10.1016/j.ejmech.2020.112815	HT-29	1
32956968	10.1016/j.ejmech.2020.112815	MCF7	1
32956968	10.1016/j.ejmech.2020.112815	A2780	1
32956968	10.1016/j.ejmech.2020.112815	FaDu	1
32956968	10.1016/j.ejmech.2020.112815	NIH3T3	1

Data from ChEMBL 36 via Core Engine