Compound Detail

CHEMBL3264506

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CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](NC(=O)OC(C)(C)C)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCN(CCCNc3ccnc4cc(Cl)ccc34)CCC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@H](OC(C)=O)C[C@@H]6C[C@H](NC(=O)OC(C)(C)C)CC[C@]6(C)[C@H]5C[C@H](OC(C)=O)[C@]34C)[C@@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3264506
Phase	Preclinical
Structure Type	MOL
InChI Key	LTEYDUGJVSWOMR-IKNJGVHDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1355.3

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C78H120ClN5O12
MW	1355.29

Activity Summary

IC50 4 meas. best 6.43

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.43	6.43	368.9	3
HepG2 CHEMBL395	IC50	4.45	4.45	35417.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	368.93	nM	6.43	Antimalarial activity against CQ-resistant, MFQ-susceptible Plasmodium falciparu...	24742203
Plasmodium falciparum	IC50	=	368.93	nM	6.43	Antimalarial activity against CQ, MFQ-susceptible Plasmodium falciparum D6 clone...	24742203
Plasmodium falciparum	IC50	=	368.93	nM	6.43	Antimalarial activity against CQ, MFQ-resistant Plasmodium falciparum TM91C235 c...	24742203
HepG2	IC50	=	35417.0	nM	4.45	Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b...	24742203

Literature References

PubMed	DOI	Target Context	# Activities
24742203	10.1021/jm500033r	Plasmodium falciparum	3
24742203	10.1021/jm500033r	Unchecked	3
24742203	10.1021/jm500033r	Botulinum neurotoxin type A	1
24742203	10.1021/jm500033r	HepG2	1

Data from ChEMBL 36 via Core Engine