Compound Detail

CHEMBL3318808

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Nc1nc2[nH]c(-c3ccccc3)c(-c3ccccc3)c2c(=O)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3318808
Phase	Preclinical
Structure Type	MOL
InChI Key	XTJRPOFKSXCKPF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

302.3

MW (Da)

3.17

ALogP

HBA

HBD

87.6

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.39

Ki 1 meas. best 5.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei brucei CHEMBL612851	IC50	6.39	6.29	410.0	2
Unchecked CHEMBL612545	Ki	5.93	5.93	1170.0	1

Parameter	Value	Units	Species
CL	1.17	mL.min-1.g-1	Mus musculus
Fu	0.029	-	Mus musculus
T1/2	2.167	hr	Not specified

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei brucei	IC50	=	410.0	nM	6.39	Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei brucei...	25007262
Trypanosoma brucei brucei	IC50	=	640.0	nM	6.19	Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei brucei...	25007262
Unchecked	Ki	=	1170.0	nM	5.93	Inhibition of recombinant Trypanosoma brucei PTR1 using dihydrobiopterin and NAD...	25007262

PubMed	DOI	Target Context	# Activities
25007262	10.1021/jm500483b	Trypanosoma brucei brucei	3
25007262	10.1021/jm500483b	ADMET	2
25007262	10.1021/jm500483b	Unchecked	1
25007262	10.1021/jm500483b	Mus musculus	1
25007262	10.1021/jm500483b	Plasma	1

Data from ChEMBL 36 via Core Engine