Compound Detail

CHEMBL566340

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CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL566340
Phase	Preclinical
Structure Type	MOL
InChI Key	YGMAIAXBJLVVLI-KLJDGLGGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

678.8

MW (Da)

-0.53

ALogP

HBA

HBD

290.1

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 11 meas. best 9.22

IC50 1 meas. best 5.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proprotein convertase subtilisin/kexin type 6 CHEMBL2951	Ki	9.22	9.22	0.6	1
Furin CHEMBL2611	Ki	9.18	9.12	0.7	3
Neuroendocrine convertase 1 CHEMBL3182	Ki	9.12	9.12	0.8	1
Proprotein convertase subtilisin/kexin type 5 CHEMBL2826	Ki	8.8	8.8	1.6	1
Neuroendocrine convertase 2 CHEMBL2433	Ki	6.51	6.51	312.0	1
Plasminogen CHEMBL1801	Ki	5.22	5.22	6000.0	1
Proprotein convertase subtilisin/kexin type 7 CHEMBL2232	Ki	5.21	5.21	6154.0	1
Unchecked CHEMBL612545	IC50	5.0	5.0	10000.0	1
Prothrombin CHEMBL204	Ki	4.64	4.64	23000.0	1
Coagulation factor X CHEMBL244	Ki	4.4	4.4	40000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proprotein convertase subtilisin/kexin type 6	Ki	=	0.6	nM	9.22	Inhibition of human PACE4 expressed in Drosophila schneider 2 cells by fluoresce...	20038105
Furin	Ki	=	0.66	nM	9.18	Inhibition of human furin expressed in HEK293 cells using pGlu-Arg-Thr-LysArg-AM...	34340303
Neuroendocrine convertase 1	Ki	=	0.75	nM	9.12	Inhibition of human PC1/3 expressed in Drosophila schneider 2 cells by fluoresce...	20038105
Furin	Ki	=	0.81	nM	9.09	Inhibition of human furin by fluorescence assay	20038105
Furin	Ki	=	0.81	nM	9.09	Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-...	21757345
Proprotein convertase subtilisin/kexin type 5	Ki	=	1.6	nM	8.8	Inhibition of human PC5/6 expressed in Drosophila schneider 2 cells by fluoresce...	20038105
Neuroendocrine convertase 2	Ki	=	312.0	nM	6.51	Inhibition of human PC2 expressed in Drosophila schneider 2 cells by fluorescenc...	20038105
Plasminogen	Ki	=	6000.0	nM	5.22	Inhibition of plasmin	20038105
Proprotein convertase subtilisin/kexin type 7	Ki	=	6154.0	nM	5.21	Inhibition of human PC7 expressed in Drosophila schneider 2 cells by fluorescenc...	20038105
Unchecked	IC50	=	10000.0	nM	5.0	Inhibition of furin-mediated virus hemagglutininin cleavage in confluent MDCK ce...	20038105
Prothrombin	Ki	=	23000.0	nM	4.64	Inhibition of thrombin	20038105
Coagulation factor X	Ki	=	40000.0	nM	4.4	Inhibition of factor 10a	20038105

PubMed	DOI	Target Context	# Activities
20038105	10.1021/jm9012455	Furin	2
20038105	10.1021/jm9012455	Unchecked	2
20038105	10.1021/jm9012455	Fowl plague virus	1
20038105	10.1021/jm9012455	Proprotein convertase subtilisin/kexin type 6	1
20038105	10.1021/jm9012455	Neuroendocrine convertase 1	1
20038105	10.1021/jm9012455	Proprotein convertase subtilisin/kexin type 5	1
20038105	10.1021/jm9012455	Neuroendocrine convertase 2	1
20038105	10.1021/jm9012455	Plasminogen	1
20038105	10.1021/jm9012455	Proprotein convertase subtilisin/kexin type 7	1
20038105	10.1021/jm9012455	Prothrombin	1
20038105	10.1021/jm9012455	Coagulation factor X	1
21757345	10.1016/j.bmcl.2011.06.091	Furin	1
34340303	10.1021/acs.jmedchem.1c00518	Furin	1

Data from ChEMBL 36 via Core Engine