Compound Detail

CHEMBL478498

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CCCCNc1nc(NC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL478498
Phase	Preclinical
Structure Type	MOL
InChI Key	FJLUCDLUOUVXQC-SCFUHWHPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.5

MW (Da)

1.00

ALogP

HBA

HBD

137.6

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.54

Ki 1 meas. best 5.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma cruzi CHEMBL368	IC50	6.54	6.475	290.0	2
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	6.19	6.19	640.0	1
Unchecked CHEMBL612545	Ki	5.05	5.05	9000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma cruzi	IC50	=	290.0	nM	6.54	Antitrypanosomal activity against tbat1 knockout Trypanosoma cruzi BS221 infecte...	17698622
Trypanosoma cruzi	IC50	=	390.0	nM	6.41	Antitrypanosomal activity against wild type Trypanosoma cruzi BS221 infected in ...	17698622
Trypanosoma brucei rhodesiense	IC50	=	640.0	nM	6.19	Trypanocidal activity against Trypanosoma brucei rhodesiense STIB 900 infected i...	17698622
Unchecked	Ki	=	9000.0	nM	5.05	Inhibition of Trypanosoma brucei brucei 427 P2 transporter-mediated [3H]adenosin...	17698622

PubMed	DOI	Target Context	# Activities
17698622	10.1128/aac.00425-07	Trypanosoma cruzi	3
17698622	10.1128/aac.00425-07	Unchecked	2
17698622	10.1128/aac.00425-07	Trypanosoma brucei rhodesiense	1
17698622	10.1128/aac.00425-07	Plasmodium falciparum	1
17698622	10.1128/aac.00425-07	ADMET	1

Data from ChEMBL 36 via Core Engine