Compound Detail

CHEMBL2178998

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NCCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1.O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2178998
Phase	Preclinical
Structure Type	MOL
InChI Key	FRCOPJMSECLNEI-UHFFFAOYSA-N
Parent Compound	CHEMBL2221200
Active Moiety	CHEMBL2221200

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

350.4

MW (Da)

2.86

ALogP

HBA

HBD

81.4

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	6.66	6.66	220.0	1
Leishmania donovani CHEMBL367	IC50	5.17	5.115	6810.0	2
L6 CHEMBL614793	IC50	4.96	4.96	11100.0	1
Trypanosoma cruzi CHEMBL368	IC50	4.52	4.52	29980.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei rhodesiense	IC50	=	220.0	nM	6.66	Antitrypanosomal activity against trypomastigote form of Trypanosoma brucei rhod...	23153330
Leishmania donovani	IC50	=	6810.0	nM	5.17	Antitrypanosomal activity against axenic amastigote form of Leishmania donovani ...	23153330
Leishmania donovani	IC50	=	8720.0	nM	5.06	Antitrypanosomal activity against promastigote form of Leishmania donovani MHOM/...	23153330
L6	IC50	=	11100.0	nM	4.96	Cytotoxicity against rat L6 cells assessed as growth inhibition after 72 hrs by ...	23153330
Trypanosoma cruzi	IC50	=	29980.0	nM	4.52	Antitrypanosomal activity against intracellular amastigote form of Trypanosoma c...	23153330

PubMed	DOI	Target Context	# Activities
23153330	10.1021/jm301112z	Unchecked	4
23153330	10.1021/jm301112z	Leishmania donovani	2
23153330	10.1021/jm301112z	L6	1
23153330	10.1021/jm301112z	Trypanosoma cruzi	1
23153330	10.1021/jm301112z	Trypanosoma brucei rhodesiense	1

Data from ChEMBL 36 via Core Engine