Compound Detail

CHEMBL1684633

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CC(=O)OC1c2ccccc2-c2nc(N3CCOCC3)c3ccccc3c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1684633
Phase	Preclinical
Structure Type	MOL
InChI Key	JRWZRWXGVLFDKZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.4

MW (Da)

3.70

ALogP

HBA

HBD

51.7

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SNU-638 CHEMBL614935	IC50	5.16	5.16	6990.0	1
Col2 CHEMBL614462	IC50	5.1	5.1	7870.0	1
A549 CHEMBL392	IC50	5.08	5.08	8300.0	1
HL-60 CHEMBL383	IC50	4.8	4.8	15880.0	1
HT-1080 CHEMBL614580	IC50	4.23	4.23	58320.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SNU-638	IC50	=	6990.0	nM	5.16	Cytotoxicity against human SNU638 cells by MTT assay	21353568
Col2	IC50	=	7870.0	nM	5.1	Cytotoxicity against human Col2 cells by MTT assay	21353568
A549	IC50	=	8300.0	nM	5.08	Cytotoxicity against human A549 cells by MTT assay	21353568
HL-60	IC50	=	15880.0	nM	4.8	Cytotoxicity against human HL60 cells by MTT assay	21353568
HT-1080	IC50	=	58320.0	nM	4.23	Cytotoxicity against human HT1080 cells by MTT assay	21353568

PubMed	DOI	Target Context	# Activities
21353568	10.1016/j.bmc.2011.01.064	SNU-638	1
21353568	10.1016/j.bmc.2011.01.064	Col2	1
21353568	10.1016/j.bmc.2011.01.064	A549	1
21353568	10.1016/j.bmc.2011.01.064	HL-60	1
21353568	10.1016/j.bmc.2011.01.064	HT-1080	1

Data from ChEMBL 36 via Core Engine