Compound Detail

CHEMBL3945406

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O=C1C(=O)c2ccccc2C2=C1CC(Cn1cc(C3CCCCC3)nn1)O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3945406
Phase	Preclinical
Structure Type	MOL
InChI Key	LJBKUXPERIFYEA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.4

MW (Da)

3.29

ALogP

HBA

HBD

74.1

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.92	5.6383	1210.0	6

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	1210.0	nM	5.92	Cytotoxicity against human MDA-MB-435 cells assessed as decrease in cell viabili...	-
NON-PROTEIN TARGET	IC50	=	1890.0	nM	5.72	Cytotoxicity against human SF295 cells assessed as decrease in cell viability af...	-
NON-PROTEIN TARGET	IC50	=	2170.0	nM	5.66	Cytotoxicity against human HCT116 cells assessed as decrease in cell viability a...	-
NON-PROTEIN TARGET	IC50	=	2250.0	nM	5.65	Cytotoxicity against human HL60 cells assessed as decrease in cell viability aft...	-
NON-PROTEIN TARGET	IC50	=	2550.0	nM	5.59	Cytotoxicity against human PC3 cells assessed as decrease in cell viability afte...	-
NON-PROTEIN TARGET	IC50	=	5170.0	nM	5.29	Cytotoxicity against human PBMC assessed as decrease in cell viability after 72 ...	-

PubMed	DOI	Target Context	# Activities
-	10.1039/C6MD00216A	NON-PROTEIN TARGET	7
33158575	10.1016/j.ejmech.2020.112962	Trypanosoma cruzi	1

Data from ChEMBL 36 via Core Engine