Compound Detail

CHEMBL2448716

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CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)s2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2448716
Phase	Preclinical
Structure Type	MOL
InChI Key	XHNSUZALLCTOAT-CVKSISIWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.5

MW (Da)

4.62

ALogP

HBA

HBD

81.4

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma cruzi CHEMBL368	IC50	9.21	9.13	0.6	2
Cytochrome P450 3A4 CHEMBL340	IC50	6.0	6.0	1000.0	1
L6 CHEMBL614793	IC50	4.3	4.225	50590.0	2

Parameter	Value	Units	Species
CL	32.0	mL.min-1.g-1	Homo sapiens
CL	76.0	mL.min-1.g-1	Mus musculus
CL	83.0	mL.min-1.g-1	Rattus norvegicus
T1/2	0.35	hr	Rattus norvegicus
T1/2	0.9	hr	Homo sapiens
T1/2	0.3833	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma cruzi	IC50	=	0.6167	nM	9.21	DNDI: Chagas in Vitro	-
Trypanosoma cruzi	IC50	=	0.9	nM	9.05	DNDI: Chagas in Vitro	-
Cytochrome P450 3A4	IC50	=	1000.0	nM	6.0	DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone	-
L6	IC50	=	50590.0	nM	4.3	DNDI: Cytotoxicity in vitro, against rat skeletal myoblast (L-6) cells	-
L6	IC50	=	70800.0	nM	4.15	DNDI: Cytotoxicity in vitro, against rat skeletal myoblast (L-6) cells	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL2448688	ADMET	9
-	10.6019/CHEMBL2448688	Trypanosoma cruzi	8
-	10.6019/CHEMBL2448688	No relevant target	4
-	10.6019/CHEMBL2448688	L6	2
-	10.6019/CHEMBL2448688	Cytochrome P450 3A4	1
-	10.6019/CHEMBL2448688	Trypanosoma brucei rhodesiense	1

Data from ChEMBL 36 via Core Engine