Compound Detail

CHEMBL3298076

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O=C1NC(O)(CCn2cc(-c3ccccc3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3298076
Phase	Preclinical
Structure Type	MOL
InChI Key	YBIMAQITNYCANF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

482.5

MW (Da)

3.80

ALogP

HBA

HBD

98.5

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.69	4.69	20500.0	1
MDA-MB-231 CHEMBL400	IC50	4.68	4.68	21100.0	1
U-937 CHEMBL612794	IC50	4.67	4.67	21500.0	1
HCT-116 CHEMBL394	IC50	4.27	4.27	53400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	20500.0	nM	4.69	Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay	24880230
MDA-MB-231	IC50	=	21100.0	nM	4.68	Antiproliferative activity against human MDA-MB-231 cells after 24 hrs by MTT as...	24880230
U-937	IC50	=	21500.0	nM	4.67	Antiproliferative activity against human U937 cells after 24 hrs by MTT assay	24880230
HCT-116	IC50	=	53400.0	nM	4.27	Antiproliferative activity against human HCT116 cells after 24 hrs by MTT assay	24880230

PubMed	DOI	Target Context	# Activities
24880230	10.1016/j.ejmech.2014.05.042	MDA-MB-231	3
24880230	10.1016/j.ejmech.2014.05.042	MCF7	2
24880230	10.1016/j.ejmech.2014.05.042	PC-3	2
24880230	10.1016/j.ejmech.2014.05.042	HCT-116	2
24880230	10.1016/j.ejmech.2014.05.042	U-937	2
24880230	10.1016/j.ejmech.2014.05.042	HEK293	1

Data from ChEMBL 36 via Core Engine