Compound Detail

CHEMBL1086433

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CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1CCCCC1)C(C)C)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1086433
Phase	Preclinical
Structure Type	MOL
InChI Key	JNIYRCCPOJCUDE-MJBRGMJQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

842.0

MW (Da)

-1.83

ALogP

HBA

HBD

327.2

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 7.1

IC50 1 meas. best 4.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rhodesain CHEMBL4188	Ki	7.1	7.1	80.0	1
Unchecked CHEMBL612545	Ki	5.82	5.82	1500.0	1
Plasmodium falciparum CHEMBL364	IC50	4.57	4.57	27000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rhodesain	Ki	=	80.0	nM	7.1	Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain	19715342
Unchecked	Ki	=	1500.0	nM	5.82	Inhibition of Plasmodium falciparum recombinant falcipain-2 expressed in Escheri...	19715342
Plasmodium falciparum	IC50	=	27000.0	nM	4.57	Antiplasmodial activity against Plasmodium falciparum FCBR by fluorometric metho...	19715342

PubMed	DOI	Target Context	# Activities
19715342	10.1021/jm900629w	Unchecked	3
19715342	10.1021/jm900629w	Rhodesain	3
19715342	10.1021/jm900629w	Cathepsin B	2
19715342	10.1021/jm900629w	Trypanosoma brucei brucei	1
19715342	10.1021/jm900629w	Plasmodium falciparum	1

Data from ChEMBL 36 via Core Engine