Compound Detail

CHEMBL4798591

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COc1cc(C(=O)c2c(N)oc3cc(OCc4ccccc4)ccc23)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4798591
Phase	Preclinical
Structure Type	MOL
InChI Key	CZEDOAGLSQQKSG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

433.5

MW (Da)

4.85

ALogP

HBA

HBD

93.2

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SEM CHEMBL4296493	IC50	5.43	5.43	3675.0	1
Jurkat CHEMBL397	IC50	5.36	5.36	4390.0	1
HL-60 CHEMBL383	IC50	5.15	5.15	7056.0	1
HT-29 CHEMBL384	IC50	5.06	5.06	8680.0	1
HeLa CHEMBL399	IC50	5.01	5.01	9670.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SEM	IC50	=	3675.0	nM	5.43	Antiproliferative activity against human SEM cells assessed as inhibition of cel...	32417696
Jurkat	IC50	=	4390.0	nM	5.36	Antiproliferative activity against human Jurkat cells assessed as inhibition of ...	32417696
HL-60	IC50	=	7056.0	nM	5.15	Antiproliferative activity against human HL-60 cells assessed as inhibition of c...	32417696
HT-29	IC50	=	8680.0	nM	5.06	Antiproliferative activity against human HT-29 cells assessed as inhibition of c...	32417696
HeLa	IC50	=	9670.0	nM	5.01	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	32417696

PubMed	DOI	Target Context	# Activities
32417696	10.1016/j.ejmech.2020.112448	HeLa	1
32417696	10.1016/j.ejmech.2020.112448	HT-29	1
32417696	10.1016/j.ejmech.2020.112448	Daoy	1
32417696	10.1016/j.ejmech.2020.112448	HL-60	1
32417696	10.1016/j.ejmech.2020.112448	SEM	1
32417696	10.1016/j.ejmech.2020.112448	Jurkat	1

Data from ChEMBL 36 via Core Engine