Compound Detail

CHEMBL2046934

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Br.O=C1CN(CCCCCN2CCCCC2)c2ccc([N+](=O)[O-])cc2N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2046934
Phase	Preclinical
Structure Type	MOL
InChI Key	XXGKPHFULYJKED-UHFFFAOYSA-N
Parent Compound	CHEMBL2078706
Active Moiety	CHEMBL2078706

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

346.4

MW (Da)

3.01

ALogP

HBA

HBD

78.7

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.67

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	4.67	4.67	21200.0	1
L6 CHEMBL614793	IC50	4.01	4.01	97100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei rhodesiense	IC50	=	21200.0	nM	4.67	Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 by Alam...	22738640
L6	IC50	=	97100.0	nM	4.01	Cytotoxicity against rat L6 cells	22738640

PubMed	DOI	Target Context	# Activities
24513185	10.1016/j.bmc.2014.01.036	Trichomonas vaginalis	6
24513185	10.1016/j.bmc.2014.01.036	Toxoplasma gondii	5
24513185	10.1016/j.bmc.2014.01.036	J774	3
24513185	10.1016/j.bmc.2014.01.036	Trypanosoma cruzi	3
24513185	10.1016/j.bmc.2014.01.036	Leishmania braziliensis	2
22738640	10.1016/j.bmcl.2012.06.004	L6	1
22738640	10.1016/j.bmcl.2012.06.004	Trypanosoma brucei rhodesiense	1
22738640	10.1016/j.bmcl.2012.06.004	Unchecked	1
24513185	10.1016/j.bmc.2014.01.036	Acanthamoeba castellanii	1
24513185	10.1016/j.bmc.2014.01.036	Plasmodium falciparum	1
24513185	10.1016/j.bmc.2014.01.036	Unchecked	1
31585276	10.1016/j.ejmech.2019.111711	Toxoplasma gondii	1

Data from ChEMBL 36 via Core Engine