Compound Detail

CHEMBL4776587

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4776587
Phase	Preclinical
Structure Type	MOL
InChI Key	RXMGGRBAGDCYEI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.3

MW (Da)

3.41

ALogP

HBA

HBD

83.9

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Jurkat CHEMBL397	IC50	6.52	6.52	299.0	1
SEM CHEMBL4296493	IC50	6.48	6.48	333.0	1
HL-60 CHEMBL383	IC50	6.38	6.38	413.0	1
HeLa CHEMBL399	IC50	6.23	6.23	591.0	1
HT-29 CHEMBL384	IC50	6.17	6.17	682.0	1
Daoy CHEMBL612519	IC50	6.07	6.07	846.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Jurkat	IC50	=	299.0	nM	6.52	Antiproliferative activity against human Jurkat cells assessed as inhibition of ...	32417696
SEM	IC50	=	333.0	nM	6.48	Antiproliferative activity against human SEM cells assessed as inhibition of cel...	32417696
HL-60	IC50	=	413.0	nM	6.38	Antiproliferative activity against human HL-60 cells assessed as inhibition of c...	32417696
HeLa	IC50	=	591.0	nM	6.23	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	32417696
HT-29	IC50	=	682.0	nM	6.17	Antiproliferative activity against human HT-29 cells assessed as inhibition of c...	32417696
Daoy	IC50	=	846.0	nM	6.07	Antiproliferative activity against human Daoy 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