Compound Detail

CHEMBL4218784

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COc1cc(OC)c2c(=O)cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4218784
Phase	Preclinical
Structure Type	MOL
InChI Key	RGHTZRXUZTVFAB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.5

MW (Da)

2.24

ALogP

HBA

HBD

101.2

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 5.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SUP-B15 CHEMBL4296498	EC50	5.4	5.4	3982.0	1
KOPN-8 CHEMBL4296456	EC50	5.17	5.17	6733.2	1
HepG2 CHEMBL395	EC50	4.95	4.95	11310.0	1
BJ CHEMBL614358	EC50	4.86	4.86	13793.1	1
SEM CHEMBL4296493	EC50	4.33	4.33	47000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SUP-B15	EC50	=	3982.0	nM	5.4	Antiproliferative activity against human SUP-B15 cells after 72 hrs by CelTiter-...	29407975
KOPN-8	EC50	=	6733.2	nM	5.17	Antiproliferative activity against human KOPN8 cells after 72 hrs by CelTiter-Gl...	29407975
HepG2	EC50	=	11310.0	nM	4.95	Antiproliferative activity against human HepG2 cells after 72 hrs by CelTiter-Gl...	29407975
BJ	EC50	=	13793.1	nM	4.86	Antiproliferative activity against human BJ cells after 72 hrs by CelTiter-Glo a...	29407975
SEM	EC50	=	47000.0	nM	4.33	Antiproliferative activity against human SEM cells after 72 hrs by CelTiter-Glo ...	29407975

PubMed	DOI	Target Context	# Activities
29407975	10.1016/j.ejmech.2018.01.004	KOPN-8	8
29407975	10.1016/j.ejmech.2018.01.004	SUP-B15	5
29407975	10.1016/j.ejmech.2018.01.004	SEM	1
29407975	10.1016/j.ejmech.2018.01.004	UoC-B1	1
29407975	10.1016/j.ejmech.2018.01.004	HepG2	1
29407975	10.1016/j.ejmech.2018.01.004	BJ	1
29407975	10.1016/j.ejmech.2018.01.004	THLE-2	1

Data from ChEMBL 36 via Core Engine