Compound Detail

CHEMBL4856099

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CCCCCCC1CC(C/C=C\Cl)OO1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4856099
Phase	Preclinical
Structure Type	MOL
InChI Key	IRLIDHUFSWPAJH-TWGQIWQCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

232.8

MW (Da)

4.19

ALogP

HBA

HBD

18.5

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.82	6.82	150.0	1
Leishmania donovani CHEMBL367	IC50	5.82	5.185	1500.0	2
Candida albicans CHEMBL366	IC50	4.48	4.48	33390.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	150.0	nM	6.82	Antimalarial activity against Plasmodium falciparum 3D7 assessed as inhibition o...	34116159
Leishmania donovani	IC50	=	1500.0	nM	5.82	Antileishmanial activity against axenic amastigote form of Leishmania donovani L...	34116159
Leishmania donovani	IC50	=	28350.0	nM	4.55	Antileishmanial activity against intramacrophage form of Leishmania donovani LV9...	34116159
Candida albicans	IC50	=	33390.0	nM	4.48	Antifungal activity against Candida albicans CAAL93 assessed as reduction in fun...	34116159

PubMed	DOI	Target Context	# Activities
34116159	10.1016/j.bmcl.2021.128196	Leishmania donovani	2
34116159	10.1016/j.bmcl.2021.128196	ADMET	2
34116159	10.1016/j.bmcl.2021.128196	Candida albicans	1
34116159	10.1016/j.bmcl.2021.128196	Aspergillus fumigatus	1
34116159	10.1016/j.bmcl.2021.128196	Plasmodium falciparum	1
34116159	10.1016/j.bmcl.2021.128196	HUVEC	1

Data from ChEMBL 36 via Core Engine