Compound Detail

CHEMBL3264172

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CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCCNCCCCNc3ccnc4cc(Cl)ccc34)CC[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3264172
Phase	Preclinical
Structure Type	MOL
InChI Key	CWPPMSHRBYRPDE-KLLJIMMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

752.4

MW (Da)

8.76

ALogP

HBA

HBD

115.8

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	7.62	7.4033	23.9	3
HepG2 CHEMBL395	IC50	5.59	5.59	2565.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	23.92	nM	7.62	Antimalarial activity against CQ-resistant, MFQ-susceptible Plasmodium falciparu...	24742203
Plasmodium falciparum	IC50	=	46.52	nM	7.33	Antimalarial activity against CQ, MFQ-susceptible Plasmodium falciparum D6 clone...	24742203
Plasmodium falciparum	IC50	=	54.49	nM	7.26	Antimalarial activity against CQ, MFQ-resistant Plasmodium falciparum TM91C235 c...	24742203
HepG2	IC50	=	2565.0	nM	5.59	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