Compound Detail

CHEMBL2070685

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O=[N+]([O-])c1ncn(CCCCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2070685
Phase	Preclinical
Structure Type	MOL
InChI Key	ICCJYTZQFXTQSO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

393.4

MW (Da)

1.96

ALogP

HBA

HBD

120.0

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	6.45	6.45	354.0	1
Trypanosoma cruzi CHEMBL368	IC50	6.15	6.15	710.0	1
Leishmania donovani CHEMBL367	IC50	5.11	5.11	7790.0	1
L6 CHEMBL614793	IC50	4.07	4.07	84910.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei rhodesiense	IC50	=	354.0	nM	6.45	Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB 900 trypom...	22550999
Trypanosoma cruzi	IC50	=	710.0	nM	6.15	Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C4 amastigotes	22550999
Leishmania donovani	IC50	=	7790.0	nM	5.11	Antileishmanial activity against Leishmania donovani MHOM-ET67/L82 amastigotes	22550999
L6	IC50	=	84910.0	nM	4.07	Cytotoxicity against rat L6 cells	22550999

PubMed	DOI	Target Context	# Activities
22550999	10.1021/jm300508n	Trypanosoma cruzi	2
22550999	10.1021/jm300508n	Unchecked	2
22550999	10.1021/jm300508n	Trypanosoma brucei rhodesiense	1
22550999	10.1021/jm300508n	Leishmania donovani	1
22550999	10.1021/jm300508n	L6	1

Data from ChEMBL 36 via Core Engine