Compound Detail

CHEMBL506022

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N=C(N)Nc1ccc(N[C@H]2C[C@@H](NC(=N)N)[C@H](Oc3ccc(NC(=N)N)cc3)C[C@@H]2Oc2ccc(NC(=N)N)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL506022
Phase	Preclinical
Structure Type	MOL
InChI Key	PKMXMBXOZUEHDV-UARRHKHWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

587.7

MW (Da)

1.92

ALogP

HBA

HBD

278.1

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.4

Ki 3 meas. best 7.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Furin CHEMBL2611	Ki	7.34	7.34	46.0	2
Unchecked CHEMBL612545	IC50	5.4	5.1475	4000.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Furin	Ki	=	46.0	nM	7.34	Inhibition of human recombinant furin-dependent anthrax protective antigen proce...	18977558
Furin	Ki	=	46.0	nM	7.34	Inhibition of Recombinant vaccinia-expressed furin (unknown origin) using Pyr-RT...	34340303
Unchecked	IC50	=	4000.0	nM	5.4	Inhibition of DENV3 N-terminally hexa-His tagged NS2B (48 to 95 residues) -NS3 (...	27092412
Unchecked	IC50	=	5300.0	nM	5.28	Inhibition of DENV1 N-terminally hexa-His tagged NS2B (48 to 95 residues) -NS3 (...	27092412
Unchecked	IC50	=	10000.0	nM	5.0	Inhibition of DENV2 N-terminally hexa-His tagged NS2B (48 to 95 residues) -NS3 (...	27092412
Unchecked	IC50	=	12400.0	nM	4.91	Inhibition of DENV4 N-terminally hexa-His tagged NS2B (48 to 95 residues) -NS3 (...	27092412

PubMed	DOI	Target Context	# Activities
27092412	10.1016/j.ejmech.2016.04.008	Unchecked	4
18977558	10.1016/j.ejmech.2008.09.028	Furin	2
34340303	10.1021/acs.jmedchem.1c00518	Furin	1

Data from ChEMBL 36 via Core Engine