Compound Detail

CHEMBL3264186

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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](NS(C)(=O)=O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCNc3ccnc4cc(Cl)ccc34)[C@@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3264186
Phase	Preclinical
Structure Type	MOL
InChI Key	ZRIWAGNSSSNQQM-JGOGGBIOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

759.5

MW (Da)

6.97

ALogP

HBA

HBD

135.7

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	7.71	7.5467	19.4	3
Botulinum neurotoxin type A CHEMBL5192	IC50	5.29	5.29	5090.0	1
HepG2 CHEMBL395	IC50	5.23	5.23	5854.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	19.44	nM	7.71	Antimalarial activity against CQ, MFQ-susceptible Plasmodium falciparum D6 clone...	24742203
Plasmodium falciparum	IC50	=	26.4	nM	7.58	Antimalarial activity against CQ, MFQ-resistant Plasmodium falciparum TM91C235 c...	24742203
Plasmodium falciparum	IC50	=	44.58	nM	7.35	Antimalarial activity against CQ-resistant, MFQ-susceptible Plasmodium falciparu...	24742203
Botulinum neurotoxin type A	IC50	=	5090.0	nM	5.29	Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-termi...	24742203
HepG2	IC50	=	5854.0	nM	5.23	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	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