Compound Detail

CHEMBL3392933

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COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(N[C@H](C)CCCN)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3392933
Phase	Preclinical
Structure Type	MOL
InChI Key	LBHLFPGPEGDCJG-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

463.5

MW (Da)

5.91

ALogP

HBA

HBD

78.6

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.57	6.57	270.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	5.85	5.85	1420.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.26	5.225	5520.0	2
Trypanosoma cruzi CHEMBL368	IC50	5.21	5.21	6110.0	1
Leishmania donovani CHEMBL367	IC50	4.75	4.75	17910.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	270.0	nM	6.57	DNDI: Malaria in Vitro, 72 hour	-
Trypanosoma brucei rhodesiense	IC50	=	1420.0	nM	5.85	DNDI: HAT in Vitro, 72 hour	-
NON-PROTEIN TARGET	IC50	=	5520.0	nM	5.26	DNDI: Cytotoxicity in Vitro, 72 hour, in rat skeletal myoblast cells	-
Trypanosoma cruzi	IC50	=	6110.0	nM	5.21	DNDI: Chagas in Vitro, 96 hour	-
NON-PROTEIN TARGET	IC50	=	6470.0	nM	5.19	DNDI: Cytotoxicity in Vitro, 96 hour, in mouse macrophages (infected-amastigotes...	-
Leishmania donovani	IC50	=	17910.0	nM	4.75	DNDI: Leish (axenic) in Vitro, 72 hour	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3392926	NON-PROTEIN TARGET	2
-	10.6019/CHEMBL3392926	Leishmania donovani	2
-	10.6019/CHEMBL3392926	Plasmodium falciparum	1
-	10.6019/CHEMBL3392926	Trypanosoma brucei rhodesiense	1
-	10.6019/CHEMBL3392926	Trypanosoma cruzi	1

Data from ChEMBL 36 via Core Engine