Compound Detail

CHEMBL298362

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CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)NC2CC2)cc1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL298362
Phase	Preclinical
Structure Type	MOL
InChI Key	ZTNKPAMGPQAVNM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

386.4

MW (Da)

2.57

ALogP

HBA

HBD

135.7

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei brucei CHEMBL612851	IC50	5.52	5.52	3000.0	1
Trypanosoma brucei CHEMBL612849	IC50	5.47	5.47	3400.0	1
Leishmania donovani CHEMBL367	IC50	4.37	4.37	43000.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei brucei	IC50	=	3000.0	nM	5.52	Antimicrobial activity against Trypanosoma brucei brucei	20185316
Trypanosoma brucei	IC50	=	3400.0	nM	5.47	Inhibitory concentration against brucei variant 221 was determined in vitro	15027874
Leishmania donovani	IC50	=	43000.0	nM	4.37	Inhibitory concentration against Leishmania donovani axenic amastigotes was dete...	15027874
Leishmania donovani	IC50	=	43000.0	nM	4.37	Antimicrobial activity against Leishmania donovani	20185316
Leishmania donovani	IC50	=	43052.66	nM	4.37	Antileishmanial activity against Leishmania donovani	20728249

PubMed	DOI	Target Context	# Activities
15027874	10.1021/jm0304461	Leishmania donovani	1
15027874	10.1021/jm0304461	Trypanosoma brucei	1
15027874	10.1021/jm0304461	J774	1
15027874	10.1021/jm0304461	PC-3	1
20185316	10.1016/j.bmc.2010.01.068	Leishmania donovani	1
20185316	10.1016/j.bmc.2010.01.068	Trypanosoma brucei brucei	1
20728249	10.1016/j.ejmech.2010.07.060	Leishmania donovani	1

Data from ChEMBL 36 via Core Engine