Compound Detail

CHEMBL3126388

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CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)CCl)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3126388
Phase	Preclinical
Structure Type	MOL
InChI Key	NHBJTTGFHCHQHS-VZTVMPNDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

744.4

MW (Da)

1.19

ALogP

HBA

HBD

283.3

PSA (Å²)

0.02

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 9.92

IC50 2 meas. best 4.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proprotein convertase subtilisin/kexin type 7 CHEMBL2232	Ki	9.92	9.92	0.1	1
Proprotein convertase subtilisin/kexin type 5 CHEMBL2826	Ki	9.92	9.92	0.1	1
Neuroendocrine convertase 2 CHEMBL2433	Ki	9.44	9.44	0.4	1
Furin CHEMBL2611	Ki	9.0	9.0	1.0	1
Neuroendocrine convertase 1 CHEMBL3182	Ki	8.7	8.7	2.0	1
Proprotein convertase subtilisin/kexin type 6 CHEMBL2951	Ki	8.44	8.44	3.6	1
Unchecked CHEMBL612545	IC50	4.94	4.94	11500.0	1
Middle East respiratory syndrome-related coronavirus CHEMBL4296578	IC50	4.12	4.12	75000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proprotein convertase subtilisin/kexin type 7	Ki	=	0.12	nM	9.92	Inhibition of recombinant C-terminal truncated human SPC7 expressed in drosophil...	27045975
Proprotein convertase subtilisin/kexin type 5	Ki	=	0.12	nM	9.92	Inhibition of recombinant C-terminal truncated human SPC6 expressed in drosophil...	27045975
Neuroendocrine convertase 2	Ki	=	0.36	nM	9.44	Inhibition of recombinant C-terminal truncated human SPC2 expressed in drosophil...	27045975
Furin	Ki	=	1.0	nM	9.0	Inhibition of recombinant C-terminal truncated human SPC1 expressed in drosophil...	27045975
Neuroendocrine convertase 1	Ki	=	2.0	nM	8.7	Inhibition of recombinant C-terminal truncated human SPC3 expressed in drosophil...	27045975
Proprotein convertase subtilisin/kexin type 6	Ki	=	3.6	nM	8.44	Inhibition of recombinant C-terminal truncated human SPC4 expressed in drosophil...	27045975
Unchecked	IC50	=	11500.0	nM	4.94	Inhibition of furin in African green monkey Vero cells assessed as protection ag...	24359257
Middle East respiratory syndrome-related coronavirus	IC50	=	75000.0	nM	4.12	Antiviral activity against wild type MERS-CoV infected in HEK293T/17 cells asses...	33486200

PubMed	DOI	Target Context	# Activities
24359257	10.1021/jm400633d	Unchecked	3
24359257	10.1021/jm400633d	Furin	3
27045975	10.1021/acs.jmedchem.5b01516	Proprotein convertase subtilisin/kexin type 7	1
27045975	10.1021/acs.jmedchem.5b01516	Proprotein convertase subtilisin/kexin type 5	1
27045975	10.1021/acs.jmedchem.5b01516	Proprotein convertase subtilisin/kexin type 6	1
27045975	10.1021/acs.jmedchem.5b01516	Neuroendocrine convertase 1	1
27045975	10.1021/acs.jmedchem.5b01516	Neuroendocrine convertase 2	1
27045975	10.1021/acs.jmedchem.5b01516	Furin	1
33486200	10.1016/j.ejmech.2021.113157	Middle East respiratory syndrome-related coronavirus	1

Data from ChEMBL 36 via Core Engine