Compound Detail

CHEMBL4435702

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc(-c2[nH]nc(C)c2-c2ccc(OC)c(O)c2)c(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4435702
Phase	Preclinical
Structure Type	MOL
InChI Key	ZKESAULVFZTLNU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

326.4

MW (Da)

3.48

ALogP

HBA

HBD

87.6

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 5.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
UoC-B1 CHEMBL4513133	EC50	5.21	5.21	6096.5	1
B-ALL CHEMBL4483287	EC50	5.07	4.805	8530.0	2
KOPN-8 CHEMBL4296456	EC50	4.46	4.46	34650.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
UoC-B1	EC50	=	6096.5	nM	5.21	Antiproliferative activity against human UOCB1 assessed as reduction in cell via...	30611980
B-ALL	EC50	=	8530.0	nM	5.07	Antiproliferative activity against mouse B-ALL cells expressing wild type BCR-AB...	30611980
B-ALL	EC50	=	28910.0	nM	4.54	Antiproliferative activity against mouse B-ALL BCR-ABL double knockout cells ass...	30611980
KOPN-8	EC50	=	34650.0	nM	4.46	Antiproliferative activity against human KOPN8 assessed as reduction in cell via...	30611980

PubMed	DOI	Target Context	# Activities
30611980	10.1016/j.ejmech.2018.12.059	B-ALL	2
30611980	10.1016/j.ejmech.2018.12.059	NALM-6	1
30611980	10.1016/j.ejmech.2018.12.059	UoC-B1	1
30611980	10.1016/j.ejmech.2018.12.059	KOPN-8	1
30611980	10.1016/j.ejmech.2018.12.059	SUP-B15	1
30611980	10.1016/j.ejmech.2018.12.059	MV4-11	1
30611980	10.1016/j.ejmech.2018.12.059	K562	1
30611980	10.1016/j.ejmech.2018.12.059	Unchecked	1
30611980	10.1016/j.ejmech.2018.12.059	BJ	1

Data from ChEMBL 36 via Core Engine