Compound Detail

CHEMBL1592316

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C[C@@H](Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1592316
Phase	Preclinical
Structure Type	MOL
InChI Key	CJAVTWRYCDNHSM-AWEZNQCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

351.4

MW (Da)

4.08

ALogP

HBA

HBD

38.3

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	5.19	5.19	6520.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	4.68	4.68	21060.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.31	4.31	49150.0	1
Leishmania donovani CHEMBL367	IC50	4.26	4.26	54360.0	1
Trypanosoma cruzi CHEMBL368	IC50	4.13	4.13	73710.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	6520.0	nM	5.19	DNDI: Malaria in Vitro, 72 hour	-
Trypanosoma brucei rhodesiense	IC50	=	21060.0	nM	4.68	DNDI: HAT in Vitro, 72 hour	-
NON-PROTEIN TARGET	IC50	=	49150.0	nM	4.31	DNDI: Cytotoxicity in Vitro, 72 hour, in rat skeletal myoblast cells	-
Leishmania donovani	IC50	=	54360.0	nM	4.26	DNDI: Leish (macro) in Vitro, 96 hour	-
Trypanosoma cruzi	IC50	=	73710.0	nM	4.13	DNDI: Chagas in Vitro, 96 hour	-

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

Data from ChEMBL 36 via Core Engine