Compound Detail

CHEMBL406190

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O=C1C(=O)N(CCc2ccccc2)c2c(Br)cc(Br)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL406190
Phase	Preclinical
Structure Type	MOL
InChI Key	MDTDOBCNSKKVHR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.1

MW (Da)

3.98

ALogP

HBA

HBD

37.4

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Parkinson disease protein 7 CHEMBL5169188	IC50	7.2	7.2	62.6	1
U-937 CHEMBL612794	IC50	6.11	6.11	776.2	2
Jurkat CHEMBL397	IC50	5.82	5.82	1520.0	1
Unchecked CHEMBL612545	IC50	5.39	5.285	4040.0	2
MDA-MB-231 CHEMBL400	IC50	5.36	5.36	4350.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Parkinson disease protein 7	IC50	=	62.6	nM	7.2	Inhibition of pET3a-His-tagged DJ1 (unknown origin) expressed in Escherichia col...	34355187
U-937	IC50	=	780.0	nM	6.11	Cytotoxicity against human U937 cells	18182300
U-937	IC50	=	776.25	nM	6.11	Anticancer activity against human U937 cells by MTS assay	20056518
Jurkat	IC50	=	1520.0	nM	5.82	Cytotoxicity against human Jurkat cells	18182300
Unchecked	IC50	=	4040.0	nM	5.39	Inhibition of bovine neuronal tubulin polymerization for 20 mins	18182300
MDA-MB-231	IC50	=	4350.0	nM	5.36	Cytotoxicity against human MDA-MB-231 cells	18182300
Unchecked	IC50	=	6600.0	nM	5.18	Inhibition of bovine neuronal tubulin polymerization for 60 mins	18182300

PubMed	DOI	Target Context	# Activities
18182300	10.1016/j.bmc.2007.12.026	Unchecked	2
18182300	10.1016/j.bmc.2007.12.026	U-937	1
18182300	10.1016/j.bmc.2007.12.026	Jurkat	1
18182300	10.1016/j.bmc.2007.12.026	MDA-MB-231	1
20056518	10.1016/j.ejmech.2009.12.010	U-937	1
34355187	10.1039/D1MD00062D	Parkinson disease protein 7	1

Data from ChEMBL 36 via Core Engine