Compound Detail

CHEMBL3298137

Enter ChEMBL ID:

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

CC(C)(C)c1ccc(-c2cn(CCC3(O)C(OCc4ccccc4)=C(OCc4ccccc4)C(=O)N3CCc3ccccc3)nn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3298137
Phase	Preclinical
Structure Type	MOL
InChI Key	ZJEXHJQDFQWDOX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

642.8

MW (Da)

7.05

ALogP

HBA

HBD

89.7

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.5	4.5	32000.0	1
U-937 CHEMBL612794	IC50	4.22	4.22	60200.0	1
PC-3 CHEMBL390	IC50	4.18	4.18	65500.0	1
HEK293 CHEMBL614818	IC50	4.15	4.15	71000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	32000.0	nM	4.5	Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay	24880230
U-937	IC50	=	60200.0	nM	4.22	Antiproliferative activity against human U937 cells after 24 hrs by MTT assay	24880230
PC-3	IC50	=	65500.0	nM	4.18	Antiproliferative activity against human PC3 cells after 24 hrs by MTT assay	24880230
HEK293	IC50	=	71000.0	nM	4.15	Cytotoxicity against human HEK293 cells after 24 hrs by MTT assay	24880230

PubMed	DOI	Target Context	# Activities
24880230	10.1016/j.ejmech.2014.05.042	MCF7	1
24880230	10.1016/j.ejmech.2014.05.042	MDA-MB-231	1
24880230	10.1016/j.ejmech.2014.05.042	PC-3	1
24880230	10.1016/j.ejmech.2014.05.042	HCT-116	1
24880230	10.1016/j.ejmech.2014.05.042	U-937	1
24880230	10.1016/j.ejmech.2014.05.042	HEK293	1

Data from ChEMBL 36 via Core Engine