Compound Detail

CHEMBL3318913

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3318913
Phase	Preclinical
Structure Type	MOL
InChI Key	BIHWLSDQBFEANX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.2

MW (Da)

4.22

ALogP

HBA

HBD

93.6

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.6

Ki 1 meas. best 6.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	6.87	6.87	135.0	1
Trypanosoma brucei brucei CHEMBL612851	IC50	6.6	6.305	250.0	2
ADMET CHEMBL612558	IC50	4.4	4.4	39630.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	135.0	nM	6.87	Inhibition of recombinant Trypanosoma brucei PTR1 using dihydrobiopterin and NAD...	25007262
Trypanosoma brucei brucei	IC50	=	250.0	nM	6.6	Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei brucei...	25007262
Trypanosoma brucei brucei	IC50	=	970.0	nM	6.01	Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei brucei...	25007262
ADMET	IC50	=	39630.0	nM	4.4	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	5
25007262	10.1021/jm500483b	Mus musculus	3
25007262	10.1021/jm500483b	Unchecked	1
25007262	10.1021/jm500483b	ADMET	1

Data from ChEMBL 36 via Core Engine