Compound Detail

CHEMBL3318821

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Nc1nc(N)c2c(-c3ccccc3)c(-c3ccc(F)cc3)[nH]c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3318821
Phase	Preclinical
Structure Type	MOL
InChI Key	BRHCIISWYJORMO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

319.3

MW (Da)

3.60

ALogP

HBA

HBD

93.6

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.1

Ki 1 meas. best 6.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei brucei CHEMBL612851	IC50	7.1	6.8	80.0	2
Unchecked CHEMBL612545	Ki	6.62	6.62	240.0	1
ADMET CHEMBL612558	IC50	4.31	4.31	49190.0	1

Parameter	Value	Units	Species
CL	1.9	mL.min-1.g-1	Mus musculus
Fu	0.011	-	Mus musculus
T1/2	8.333	hr	Not specified

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei brucei	IC50	=	80.0	nM	7.1	Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei brucei...	25007262
Unchecked	Ki	=	240.0	nM	6.62	Inhibition of recombinant Trypanosoma brucei PTR1 using dihydrobiopterin and NAD...	25007262
Trypanosoma brucei brucei	IC50	=	320.0	nM	6.5	Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei brucei...	25007262
ADMET	IC50	=	49190.0	nM	4.31	Cytotoxicity against HEK cells after 16 hrs by resazurin-based fluorescence assa...	25007262

PubMed	DOI	Target Context	# Activities
25007262	10.1021/jm500483b	Trypanosoma brucei brucei	4
25007262	10.1021/jm500483b	Mus musculus	4
25007262	10.1021/jm500483b	ADMET	2
25007262	10.1021/jm500483b	Unchecked	1
25007262	10.1021/jm500483b	Plasma	1

Data from ChEMBL 36 via Core Engine