Compound Detail

CHEMBL3264181

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CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC(=O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3264181
Phase	Preclinical
Structure Type	MOL
InChI Key	YNRQITNPQFRXDE-UFHIVIROSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

736.4

MW (Da)

9.18

ALogP

HBA

HBD

106.6

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	7.38	7.33	42.1	3
HepG2 CHEMBL395	IC50	5.89	5.89	1281.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	42.09	nM	7.38	Antimalarial activity against CQ-resistant, MFQ-susceptible Plasmodium falciparu...	24742203
Plasmodium falciparum	IC50	=	47.53	nM	7.32	Antimalarial activity against CQ, MFQ-susceptible Plasmodium falciparum D6 clone...	24742203
Plasmodium falciparum	IC50	=	51.6	nM	7.29	Antimalarial activity against CQ, MFQ-resistant Plasmodium falciparum TM91C235 c...	24742203
HepG2	IC50	=	1281.0	nM	5.89	Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b...	24742203

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