Compound Detail

CHEMBL3104538

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N#Cc1ccc(N2CCC(N(c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3104538
Phase	Preclinical
Structure Type	MOL
InChI Key	JEQFEWYKPONMMU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.4

MW (Da)

5.78

ALogP

HBA

HBD

43.2

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma cruzi CHEMBL368	IC50	8.15	8.15	7.0	2
Cytochrome P450 3A4 CHEMBL340	IC50	5.4	5.4	4000.0	1

Parameter	Value	Units	Species
CL	112.1	mL.min-1.g-1	Homo sapiens
T1/2	0.2583	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma cruzi	IC50	=	7.0	nM	8.15	Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 6 amastigotes infec...	24304150
Trypanosoma cruzi	IC50	=	7.0	nM	8.15	DNDI: Chagas in Vitro	-
Cytochrome P450 3A4	IC50	=	4000.0	nM	5.4	DNDI: CYP Inhibition	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3137440	No relevant target	4
-	10.6019/CHEMBL3137440	ADMET	3
-	10.6019/CHEMBL3137440	Cytochrome P450 3A4	2
-	10.6019/CHEMBL3137440	Trypanosoma cruzi	2
24304150	10.1021/jm401610c	L6	1
24304150	10.1021/jm401610c	Trypanosoma cruzi	1
-	10.6019/CHEMBL3137440	Leishmania donovani	1
-	10.6019/CHEMBL3137440	L6	1

Data from ChEMBL 36 via Core Engine