Compound Detail

CHEMBL427000

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CCCCCCCCCCCCCCCCC1(C)SC(O)=C(Cc2ccccc2)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL427000
Phase	Preclinical
Structure Type	MOL
InChI Key	OJRBARGZZWCEPF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

444.7

MW (Da)

8.94

ALogP

HBA

HBD

37.3

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leishmania donovani CHEMBL367	IC50	5.7	5.7	2000.0	1
Plasmodium falciparum CHEMBL364	IC50	5.16	5.16	7000.0	1
Trypanosoma cruzi CHEMBL368	IC50	4.85	4.85	14000.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	4.5	4.5	32000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leishmania donovani	IC50	=	2000.0	nM	5.7	Inhibitory concentration against amastigotes of Leishmania donovani strain MHOM/...	16161997
Plasmodium falciparum	IC50	=	7000.0	nM	5.16	In vitro inhibitory concentration against chloroquine-resistant, pyrimethamine-r...	16161997
Trypanosoma cruzi	IC50	=	14000.0	nM	4.85	Inhibitory concentration against Trypanosoma cruzi [Tulahuen strain C2C4] in rat...	16161997
Trypanosoma brucei rhodesiense	IC50	=	32000.0	nM	4.5	Inhibitory concentration against Trypanosoma brucei rhodesiense STIB 900 upon in...	16161997

PubMed	DOI	Target Context	# Activities
16161997	10.1021/jm049067d	Plasmodium falciparum	1
16161997	10.1021/jm049067d	Trypanosoma cruzi	1
16161997	10.1021/jm049067d	Trypanosoma brucei rhodesiense	1
16161997	10.1021/jm049067d	Leishmania donovani	1
16161997	10.1021/jm049067d	Beta-ketoacyl-ACP-synthase III	1

Data from ChEMBL 36 via Core Engine