Compound Detail

CHEMBL3264182

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3264182
Phase	Preclinical
Structure Type	MOL
InChI Key	QWNYFHKHICZDAO-AFBSPGJWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

738.4

MW (Da)

8.32

ALogP

HBA

HBD

107.1

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.13

Ki 1 meas. best 4.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	8.13	7.8333	7.5	3
HepG2 CHEMBL395	IC50	5.74	5.74	1809.0	1
Botulinum neurotoxin type A CHEMBL5192	Ki	4.46	4.46	34510.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	7.47	nM	8.13	Antimalarial activity against CQ, MFQ-susceptible Plasmodium falciparum D6 clone...	24742203
Plasmodium falciparum	IC50	=	18.55	nM	7.73	Antimalarial activity against CQ-resistant, MFQ-susceptible Plasmodium falciparu...	24742203
Plasmodium falciparum	IC50	=	22.97	nM	7.64	Antimalarial activity against CQ, MFQ-resistant Plasmodium falciparum TM91C235 c...	24742203
HepG2	IC50	=	1809.0	nM	5.74	Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b...	24742203
Botulinum neurotoxin type A	Ki	=	34510.0	nM	4.46	Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-termi...	24742203

PubMed	DOI	Target Context	# Activities
24742203	10.1021/jm500033r	Plasmodium falciparum	8
24742203	10.1021/jm500033r	Unchecked	3
24742203	10.1021/jm500033r	Botulinum neurotoxin type A	2
24742203	10.1021/jm500033r	HepG2	1

Data from ChEMBL 36 via Core Engine