Compound Detail

CHEMBL446050

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COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4C[C@@H](NCCNc5ccnc6cc(Cl)ccc56)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL446050
Phase	Preclinical
Structure Type	MOL
InChI Key	KRNXBGIVMRDNEB-NVFJIAARSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

710.4

MW (Da)

7.59

ALogP

HBA

HBD

115.8

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	8.47	8.2133	3.4	3
Botulinum neurotoxin type A CHEMBL5192	IC50	4.77	4.77	17000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	3.38	nM	8.47	Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2	18637666
Plasmodium falciparum	IC50	=	6.17	nM	8.21	Antimalarial activity against chloroquine,mefloquine-sensitive Plasmodium falcip...	18637666
Plasmodium falciparum	IC50	=	11.01	nM	7.96	Antimalarial activity against multidrug-resistant Plasmodium falciparum TM91C235	18637666
Botulinum neurotoxin type A	IC50	=	17000.0	nM	4.77	Inhibition of Clostridium botulinum neurotoxin serotype A light chain metallopro...	18637666

PubMed	DOI	Target Context	# Activities
18637666	10.1021/jm800737y	Plasmodium falciparum	6
18637666	10.1021/jm800737y	Unchecked	2
18637666	10.1021/jm800737y	Botulinum neurotoxin type A	1

Data from ChEMBL 36 via Core Engine