Compound Detail

CHEMBL4762279

Enter ChEMBL ID:

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

Nc1cc(NCc2ccc(-c3ccccc3)cc2)nc(N)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4762279
Phase	Preclinical
Structure Type	MOL
InChI Key	ULHAPVMXAOPDEA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.4

MW (Da)

2.92

ALogP

HBA

HBD

89.8

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 6.7

IC50 1 meas. best 5.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	6.7	6.7	200.0	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.43	5.43	3700.0	1
Pteridine reductase 1 CHEMBL6194	Ki	4.82	4.82	15300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	200.0	nM	6.7	Inhibition of Trypanosoma brucei PTR1 using H2B as substrate preincubated for 10...	31982652
Trypanosoma brucei brucei	IC50	=	3700.0	nM	5.43	Antitrypanosomal activity against bloodstream form of trypanosoma brucei brucei ...	31982652
Pteridine reductase 1	Ki	=	15300.0	nM	4.82	Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 m...	31982652

PubMed	DOI	Target Context	# Activities
31982652	10.1016/j.ejmech.2020.112047	Trypanosoma brucei brucei	5
31982652	10.1016/j.ejmech.2020.112047	Unchecked	1
31982652	10.1016/j.ejmech.2020.112047	Pteridine reductase 1	1
31982652	10.1016/j.ejmech.2020.112047	A549	1
31982652	10.1016/j.ejmech.2020.112047	THP-1	1

Data from ChEMBL 36 via Core Engine