Compound Detail

CHEMBL2448689

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2ccc(-c3ccccc3)nc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2448689
Phase	Preclinical
Structure Type	MOL
InChI Key	RKHFQOOMHRJYJM-OGLMXYFKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.5

MW (Da)

4.56

ALogP

HBA

HBD

81.4

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma cruzi CHEMBL368	IC50	8.05	7.965	9.0	2
Cytochrome P450 3A4 CHEMBL340	IC50	5.4	5.4	4000.0	1

Parameter	Value	Units	Species
CL	48.0	mL.min-1.g-1	Rattus norvegicus
CL	26.0	mL.min-1.g-1	Homo sapiens
CL	33.0	mL.min-1.g-1	Mus musculus
T1/2	0.6	hr	Rattus norvegicus
T1/2	0.8833	hr	Mus musculus
T1/2	1.1	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma cruzi	IC50	=	9.0	nM	8.05	DNDI: Chagas in Vitro	-
Trypanosoma cruzi	IC50	=	13.05	nM	7.88	DNDI: Chagas in Vitro	-
Cytochrome P450 3A4	IC50	=	4000.0	nM	5.4	DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL2448688	ADMET	10
-	10.6019/CHEMBL2448688	Trypanosoma cruzi	5
-	10.6019/CHEMBL2448688	No relevant target	4
-	10.6019/CHEMBL2448688	L6	2
-	10.6019/CHEMBL2448688	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine