Compound Detail

CHEMBL3318816

Enter ChEMBL ID:

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

Nc1nc2[nH]c(-c3ccccc3)c(CCc3ccccc3)c2c(=O)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3318816
Phase	Preclinical
Structure Type	MOL
InChI Key	YBOPRCBPMVVKCJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.4

MW (Da)

3.29

ALogP

HBA

HBD

87.6

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.85

Ki 1 meas. best 6.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei brucei CHEMBL612851	IC50	6.85	6.625	140.0	2
Unchecked CHEMBL612545	Ki	6.02	6.02	950.0	1
ADMET CHEMBL612558	IC50	4.48	4.48	33180.0	1

Parameter	Value	Units	Species
CL	2.5	mL.min-1.g-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei brucei	IC50	=	140.0	nM	6.85	Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei brucei...	25007262
Trypanosoma brucei brucei	IC50	=	400.0	nM	6.4	Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei brucei...	25007262
Unchecked	Ki	=	950.0	nM	6.02	Inhibition of recombinant Trypanosoma brucei PTR1 using dihydrobiopterin and NAD...	25007262
ADMET	IC50	=	33180.0	nM	4.48	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	2
25007262	10.1021/jm500483b	Unchecked	1
25007262	10.1021/jm500483b	ADMET	1

Data from ChEMBL 36 via Core Engine