Compound Detail

CHEMBL3264509

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CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC(NCCCNc4ccnc5cc(Cl)ccc45)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3264509
Phase	Preclinical
Structure Type	MOL
InChI Key	IRURAUBJFXKZDD-YQOPDAEUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

914.1

MW (Da)

11.10

ALogP

HBA

HBD

126.5

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.96

Ki 1 meas. best 6.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.96	6.8367	108.3	3
Botulinum neurotoxin type A CHEMBL5192	Ki	6.77	6.77	171.0	1
HepG2 CHEMBL395	IC50	5.33	5.33	4678.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	108.31	nM	6.96	Antimalarial activity against CQ-resistant, MFQ-susceptible Plasmodium falciparu...	24742203
Plasmodium falciparum	IC50	=	143.32	nM	6.84	Antimalarial activity against CQ, MFQ-susceptible Plasmodium falciparum D6 clone...	24742203
Botulinum neurotoxin type A	Ki	=	171.0	nM	6.77	Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-termi...	24742203
Plasmodium falciparum	IC50	=	194.74	nM	6.71	Antimalarial activity against CQ, MFQ-resistant Plasmodium falciparum TM91C235 c...	24742203
HepG2	IC50	=	4678.0	nM	5.33	Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b...	24742203

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

Data from ChEMBL 36 via Core Engine