Compound Detail

CHEMBL2179003

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NCCCNCCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1.O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2179003
Phase	Preclinical
Structure Type	MOL
InChI Key	SNAIVHNMHQNOKY-UHFFFAOYSA-N
Parent Compound	CHEMBL2221222
Active Moiety	CHEMBL2221222

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.5

MW (Da)

2.84

ALogP

HBA

HBD

93.5

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	6.14	6.14	720.0	1
Leishmania donovani CHEMBL367	IC50	5.14	5.14	7170.0	1
L6 CHEMBL614793	IC50	5.04	5.04	9180.0	1
Trypanosoma cruzi CHEMBL368	IC50	4.28	4.28	52160.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei rhodesiense	IC50	=	720.0	nM	6.14	Antitrypanosomal activity against trypomastigote form of Trypanosoma brucei rhod...	23153330
Leishmania donovani	IC50	=	7170.0	nM	5.14	Antitrypanosomal activity against axenic amastigote form of Leishmania donovani ...	23153330
L6	IC50	=	9180.0	nM	5.04	Cytotoxicity against rat L6 cells assessed as growth inhibition after 72 hrs by ...	23153330
Trypanosoma cruzi	IC50	=	52160.0	nM	4.28	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