Compound Detail

CHEMBL370373

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CCCCCCCCCCC1(C)NC(=O)C(C(C)=O)=C1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL370373
Phase	Preclinical
Structure Type	MOL
InChI Key	KPTJEYSNGRAZCX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

295.4

MW (Da)

3.81

ALogP

HBA

HBD

66.4

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leishmania donovani CHEMBL367	IC50	5.52	5.52	3000.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	5.16	5.16	7000.0	1
Plasmodium falciparum CHEMBL364	IC50	4.2	4.2	63000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leishmania donovani	IC50	=	3000.0	nM	5.52	Inhibitory concentration against amastigotes of Leishmania donovani strain MHOM/...	16161997
Trypanosoma brucei rhodesiense	IC50	=	7000.0	nM	5.16	Inhibitory concentration against Trypanosoma brucei rhodesiense STIB 900 upon in...	16161997
Plasmodium falciparum	IC50	=	63000.0	nM	4.2	In vitro inhibitory concentration against chloroquine-resistant, pyrimethamine-r...	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