Compound Detail

CHEMBL4208327

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CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)N(CC(=O)NCc5ccccc5)Cc5ccoc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4208327
Phase	Preclinical
Structure Type	MOL
InChI Key	NZVAKUFPAXOLMZ-SWSFNTIQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

725.0

MW (Da)

9.66

ALogP

HBA

HBD

88.8

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 5.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	EC50	5.2	5.2	6300.0	1
MCF7 CHEMBL387	EC50	4.82	4.82	15000.0	1
518A2 CHEMBL4483222	EC50	4.8	4.8	15900.0	1
FaDu CHEMBL612250	EC50	4.66	4.66	22100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	EC50	=	6300.0	nM	5.2	Cytotoxicity against human A2780 cells after 96 hrs by sulforhodamine-B assay	29529499
MCF7	EC50	=	15000.0	nM	4.82	Cytotoxicity against human MCF7 cells after 96 hrs by sulforhodamine-B assay	29529499
518A2	EC50	=	15900.0	nM	4.8	Cytotoxicity against human 518A2 cells after 96 hrs by sulforhodamine-B assay	29529499
FaDu	EC50	=	22100.0	nM	4.66	Cytotoxicity against human FADU cells after 96 hrs by sulforhodamine-B assay	29529499

PubMed	DOI	Target Context	# Activities
29529499	10.1016/j.ejmech.2018.02.060	518A2	1
29529499	10.1016/j.ejmech.2018.02.060	A2780	1
29529499	10.1016/j.ejmech.2018.02.060	HT-29	1
29529499	10.1016/j.ejmech.2018.02.060	MCF7	1
29529499	10.1016/j.ejmech.2018.02.060	A549	1
29529499	10.1016/j.ejmech.2018.02.060	FaDu	1
29529499	10.1016/j.ejmech.2018.02.060	NIH3T3	1

Data from ChEMBL 36 via Core Engine