Compound Detail

CHEMBL391462

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N=C(N)c1ccc2oc(CCCCCCCCCCc3cc4cc(C(=N)N)ccc4o3)cc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL391462
Phase	Preclinical
Structure Type	MOL
InChI Key	BBNHCNOWECGQIW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.6

MW (Da)

6.65

ALogP

HBA

HBD

126.0

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	6.75	6.75	178.0	1
Plasmodium falciparum CHEMBL364	IC50	6.54	6.54	287.0	1
Leishmania donovani CHEMBL367	IC50	5.64	5.64	2310.0	1
L6 CHEMBL614793	IC50	5.63	5.63	2320.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei rhodesiense	IC50	=	178.0	nM	6.75	Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900	17948982
Plasmodium falciparum	IC50	=	287.0	nM	6.54	Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1	17948982
Leishmania donovani	IC50	=	2310.0	nM	5.64	Antitrypanosomal activity against Leishmania donovani (MHOM/SD/62/1S-CL2D) axeni...	17948982
L6	IC50	=	2320.0	nM	5.63	Cytotoxicity against rat L6 cells	17948982

PubMed	DOI	Target Context	# Activities
17948982	10.1021/jm0708634	Unchecked	4
17948982	10.1021/jm0708634	L6	1
17948982	10.1021/jm0708634	Trypanosoma brucei rhodesiense	1
17948982	10.1021/jm0708634	Plasmodium falciparum	1
17948982	10.1021/jm0708634	Leishmania donovani	1

Data from ChEMBL 36 via Core Engine