Compound Detail

CHEMBL392502

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COc1cc(C2=NCCN2)cc2cc(CCCCCc3cc4cc(C5=NCCN5)cc(OC)c4o3)oc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL392502
Phase	Preclinical
Structure Type	MOL
InChI Key	UTCBWISHPJMQAY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

500.6

MW (Da)

4.85

ALogP

HBA

HBD

93.5

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.96	6.96	110.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	6.64	6.64	231.0	1
Leishmania donovani CHEMBL367	IC50	5.73	5.73	1860.0	1
L6 CHEMBL614793	IC50	4.27	4.27	54100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	110.0	nM	6.96	Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1	17948982
Trypanosoma brucei rhodesiense	IC50	=	231.0	nM	6.64	Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900	17948982
Leishmania donovani	IC50	=	1860.0	nM	5.73	Antitrypanosomal activity against Leishmania donovani (MHOM/SD/62/1S-CL2D) axeni...	17948982
L6	IC50	=	54100.0	nM	4.27	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