Compound Detail

CHEMBL4166627

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C/C1=C/C(=O)O[C@H](C(C)(C)C)CCC[C@H](O)CCC[C@H](O)CCC[C@H](O)CCC[C@@H](O)C[C@@H](O)C[C@H](O)CCC[C@@H](O)CCC[C@@H](O)C[C@@H](O)CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4166627
Phase	Preclinical
Structure Type	MOL
InChI Key	GMYBARKHHWBGAC-UEJQJJBFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

789.1

MW (Da)

6.29

ALogP

HBA

HBD

208.4

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 2 meas. best 5.52

IC50 1 meas. best 5.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	5.58	5.58	2600.0	1
Leishmania donovani CHEMBL367	EC50	5.52	5.52	3000.0	1
Trypanosoma cruzi CHEMBL368	EC50	5.19	5.19	6500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	2600.0	nM	5.58	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum HB3 by...	29327931
Leishmania donovani	EC50	=	3000.0	nM	5.52	Antileishmanial activity against amastigote form of Leishmania donovani assessed...	30234295
Trypanosoma cruzi	EC50	=	6500.0	nM	5.19	Antitrypanosomal activity against intracellular Trypanosoma cruzi amastigote ass...	30234295

PubMed	DOI	Target Context	# Activities
30234295	10.1021/acs.jnatprod.8b00159	ADMET	2
29327931	10.1021/acs.jnatprod.7b00917	Plasmodium falciparum	1
30234295	10.1021/acs.jnatprod.8b00159	Leishmania donovani	1
30234295	10.1021/acs.jnatprod.8b00159	Trypanosoma cruzi	1

Data from ChEMBL 36 via Core Engine