Compound Detail

CHEMBL3298136

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CCCCCCCCN1C(=O)C(OCc2ccccc2)=C(OCc2ccccc2)C1(O)CCn1cc(-c2ccccn2)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3298136
Phase	Preclinical
Structure Type	MOL
InChI Key	NOIBQZMUAXQCDJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

595.7

MW (Da)

6.27

ALogP

HBA

HBD

102.6

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.61

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.61	4.61	24300.0	1
PC-3 CHEMBL390	IC50	4.09	4.09	80300.0	1
U-937 CHEMBL612794	IC50	4.08	4.08	84200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	24300.0	nM	4.61	Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay	24880230
PC-3	IC50	=	80300.0	nM	4.09	Antiproliferative activity against human PC3 cells after 24 hrs by MTT assay	24880230
U-937	IC50	=	84200.0	nM	4.08	Antiproliferative activity against human U937 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