Compound Detail

CHEMBL545281

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CN(C)c1nc(NCCCNCCCCCCCCCCCCNCCCN)nc(N(C)C)n1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL545281
Phase	Preclinical
Structure Type	MOL
InChI Key	OHSXDWDNOPGASD-UHFFFAOYSA-N
Parent Compound	CHEMBL1193813
Active Moiety	CHEMBL1193813

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

479.8

MW (Da)

3.23

ALogP

HBA

HBD

107.3

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.15

Ki 1 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine transporter 1 CHEMBL2601	Ki	6.22	6.22	600.0	1
ADMET CHEMBL612558	IC50	6.15	6.15	710.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	5.89	5.89	1300.0	1
Rattus norvegicus CHEMBL376	IC50	4.85	4.85	14200.0	1
Trypanosoma brucei brucei CHEMBL612851	IC50	4.83	4.83	14700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine transporter 1	Ki	=	600.0	nM	6.22	Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei	11585449
ADMET	IC50	=	710.0	nM	6.15	Inhibitory activity against Trypanosoma cruzi	11585449
Trypanosoma brucei rhodesiense	IC50	=	1300.0	nM	5.89	Inhibitory activity against T.b. rhodesiense	11585449
Rattus norvegicus	IC50	=	14200.0	nM	4.85	Inhibitory activity against L-6 rat myoblast cells	11585449
Trypanosoma brucei brucei	IC50	=	14700.0	nM	4.83	Inhibitory activity against Trypanosoma brucei	11585449

PubMed	DOI	Target Context	# Activities
11585449	10.1021/jm010854+	Adenosine transporter 1	1
11585449	10.1021/jm010854+	Trypanosoma brucei rhodesiense	1
11585449	10.1021/jm010854+	Trypanosoma brucei brucei	1
11585449	10.1021/jm010854+	ADMET	1
11585449	10.1021/jm010854+	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine