Compound Detail

CHEMBL1086437

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1086437
Phase	Preclinical
Structure Type	MOL
InChI Key	OSSSLCJZHGUPON-DVFSMRMGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

830.0

MW (Da)

-2.10

ALogP

HBA

HBD

313.2

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 5.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rhodesain CHEMBL4188	Ki	5.75	5.75	1800.0	1
Unchecked CHEMBL612545	Ki	4.93	4.93	11800.0	1
Procathepsin L CHEMBL2113	Ki	4.4	4.4	40000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rhodesain	Ki	=	1800.0	nM	5.75	Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain	19715342
Unchecked	Ki	=	11800.0	nM	4.93	Inhibition of Plasmodium falciparum recombinant falcipain-2 expressed in Escheri...	19715342
Procathepsin L	Ki	=	40000.0	nM	4.4	Inhibition of bovine spleen cathepsin L	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	Procathepsin L	1
19715342	10.1021/jm900629w	Plasmodium falciparum	1

Data from ChEMBL 36 via Core Engine