Compound Detail

CHEMBL2403405

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CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C(=O)C(C(=O)c1ccc(OCCC3OCCO3)c(OCCC3OCCO3)c1)=C2O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2403405
Phase	Preclinical
Structure Type	MOL
InChI Key	BNGJVPMAOZRWFP-SXGWTIHSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

803.0

MW (Da)

9.93

ALogP

HBA

HBD

126.8

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei brucei CHEMBL612851	IC50	5.74	5.74	1830.0	1
Plasmodium falciparum CHEMBL364	IC50	5.7	5.7	2000.0	1
Leishmania donovani CHEMBL367	IC50	4.46	4.46	34340.0	1
Vero CHEMBL391	IC50	4.38	4.38	41650.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei brucei	IC50	=	1830.0	nM	5.74	Antitrypanosomal activity against bloodstream stage of Trypanosoma brucei brucei...	23727538
Plasmodium falciparum	IC50	=	2000.0	nM	5.7	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FcB1...	23727538
Leishmania donovani	IC50	=	34340.0	nM	4.46	Leishmanicidal activity against promastigote stage of Leishmania donovani LV9 as...	23727538
Vero	IC50	=	41650.0	nM	4.38	Cytotoxicity against african green monkey Vero cells assessed as growth inhibiti...	23727538

PubMed	DOI	Target Context	# Activities
23727538	10.1016/j.ejmech.2013.04.066	Plasmodium falciparum	4
23727538	10.1016/j.ejmech.2013.04.066	Trypanosoma brucei brucei	4
23727538	10.1016/j.ejmech.2013.04.066	NON-PROTEIN TARGET	3
23727538	10.1016/j.ejmech.2013.04.066	Vero	2
23727538	10.1016/j.ejmech.2013.04.066	Leishmania donovani	1

Data from ChEMBL 36 via Core Engine