Compound Detail

CHEMBL5284125

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C[C@@H]1CC[C@H]2[C@@H](C)C(CC(CC3O[C@@H]4O[C@]5(C)CC[C@@H]6[C@@H](C)CC[C@H]([C@@H]3C)[C@]46OO5)C(=O)O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5284125
Phase	Preclinical
Structure Type	MOL
InChI Key	BSBLVHJNEWLYCK-CMGSHHAISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

620.8

MW (Da)

5.97

ALogP

HBA

HBD

111.1

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	8.62	8.62	2.4	1
C2G cell line CHEMBL613541	IC50	6.87	6.87	134.0	1
TRAMP-C1A CHEMBL614367	IC50	6.8	6.8	158.7	1
C2D cell line CHEMBL614368	IC50	6.64	6.64	231.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	2.4	nM	8.62	Antimalarial activity against Plasmodium falciparum NF54 assessed as reduction i...	27010926
C2G cell line	IC50	=	134.0	nM	6.87	Cytotoxicity against mouse C2G cells assessed as inhibition of cell growth measu...	27010926
TRAMP-C1A	IC50	=	158.7	nM	6.8	Cytotoxicity against mouse TRAMP-C1A cells assessed as inhibition of cell growth...	27010926
C2D cell line	IC50	=	231.4	nM	6.64	Cytotoxicity against mouse C2D cell line assessed as inhibition of cell growth m...	27010926

PubMed	DOI	Target Context	# Activities
27010926	10.1021/acs.jmedchem.5b01380	Plasmodium falciparum	1
27010926	10.1021/acs.jmedchem.5b01380	TRAMP-C1A	1
27010926	10.1021/acs.jmedchem.5b01380	C2D cell line	1
27010926	10.1021/acs.jmedchem.5b01380	C2G cell line	1

Data from ChEMBL 36 via Core Engine