Compound Detail

CHEMBL197622

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CCCC1(C/C=C(/C)CCC=C(C)C)C(=O)SC(C)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL197622
Phase	Preclinical
Structure Type	MOL
InChI Key	WHJWSLKITRRSGJ-UVTDQMKNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

308.5

MW (Da)

5.09

ALogP

HBA

HBD

34.1

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	5.05	5.05	9000.0	1
Leishmania donovani CHEMBL367	IC50	4.92	4.92	12000.0	1
Trypanosoma cruzi CHEMBL368	IC50	4.68	4.68	21000.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	4.26	4.26	55000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	9000.0	nM	5.05	In vitro inhibitory concentration against chloroquine-resistant, pyrimethamine-r...	16161997
Leishmania donovani	IC50	=	12000.0	nM	4.92	Inhibitory concentration against amastigotes of Leishmania donovani strain MHOM/...	16161997
Trypanosoma cruzi	IC50	=	21000.0	nM	4.68	Inhibitory concentration against Trypanosoma cruzi [Tulahuen strain C2C4] in rat...	16161997
Trypanosoma brucei rhodesiense	IC50	=	55000.0	nM	4.26	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