Compound Detail

CHEMBL538595

BESTATIN HYDROCHLORIDE

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CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL538595
Name	BESTATIN HYDROCHLORIDE
Phase	Preclinical
Structure Type	MOL
InChI Key	XGDFITZJGKUSDK-UDYGKFQRSA-N
Parent Compound	CHEMBL29292
Active Moiety	CHEMBL29292

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

308.4

MW (Da)

0.53

ALogP

HBA

HBD

112.7

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H25ClN2O4
MW	344.84
Aromatic Rings	1
Heavy Atoms	22
NP-Likeness	0.36

Activity Summary

IC50 11 meas. best 6.2

Ki 5 meas. best 7.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.6	7.6	25.0	1
Plasmodium falciparum CHEMBL364	IC50	6.2	5.508	631.0	10
Aminopeptidase N CHEMBL2590	IC50	5.52	5.52	3030.0	1
Aminopeptidase N CHEMBL2590	Ki	5.39	5.3133	4100.0	3
Cytosol aminopeptidase CHEMBL3965	Ki	4.7	4.7	20000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	25.0	nM	7.6	Inhibition of Plasmodium falciparum recombinant M17 LAP	17960925
Plasmodium falciparum	IC50	=	630.96	nM	6.2	Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	794.33	nM	6.1	Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr...	19734910
Plasmodium falciparum	IC50	=	2511.89	nM	5.6	Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	2511.89	nM	5.6	Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	2511.89	nM	5.6	Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g...	19734910
Aminopeptidase N	IC50	=	3030.0	nM	5.52	Compound was evaluated for the inhibitory activity against aminopeptidase M	6142952
Plasmodium falciparum	IC50	=	3162.28	nM	5.5	Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	3162.28	nM	5.5	Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g...	19734910
Aminopeptidase N	Ki	=	4100.0	nM	5.39	Compound was evaluated for the inhibition of Aminopeptidase M (AP-M) and the inh...	6142952
Aminopeptidase N	Ki	=	4100.0	nM	5.39	Effect of inhibitor structure on the slow binding inhibition of aminopeptidase M...	6142952
Aminopeptidase N	Ki	=	7000.0	nM	5.16	Effect of inhibitor structure on the slow binding inhibition of aminopeptidase M...	6142952
Plasmodium falciparum	IC50	=	8000.0	nM	5.1	Antimalarial activity after 48 hrs against drug-sensitive Plasmodium falciparum ...	17960925
Plasmodium falciparum	IC50	=	11000.0	nM	4.96	Antimalarial activity after 48 hrs against Plasmodium falciparum D10 by [3H]hypo...	17960925
Plasmodium falciparum	IC50	=	12000.0	nM	4.92	Antimalarial activity after 48 hrs against multidrug-resistant Plasmodium falcip...	17960925
Cytosol aminopeptidase	Ki	=	20000.0	nM	4.7	Compound was evaluated for the inhibition of Leucine aminopeptidase and the inhi...	6142952

Literature References

PubMed	DOI	Target Context	# Activities
19734910	10.1038/nchembio.215	Plasmodium falciparum	7
6142952	10.1021/jm00370a001	Aminopeptidase N	4
17960925	10.1021/jm070733v	Plasmodium falciparum	3
17960925	10.1021/jm070733v	Mus musculus	2
6142952	10.1021/jm00370a001	Cytosol aminopeptidase	1
17960925	10.1021/jm070733v	Unchecked	1
17960925	10.1021/jm070733v	Plasmodium chabaudi	1
17417631	10.1038/nchembio873	Unchecked	1

Data from ChEMBL 36 via Core Engine