Compound Detail

CHEMBL485694

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL485694
Phase	Preclinical
Structure Type	MOL
InChI Key	MBDMLDIYZDMGFF-USTZCAOPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

496.6

MW (Da)

-0.01

ALogP

HBA

HBD

266.1

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.3

Ki 3 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Furin CHEMBL2611	Ki	7.92	7.92	12.0	2
Unchecked CHEMBL612545	IC50	5.3	5.0025	5000.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Furin	Ki	=	12.0	nM	7.92	Inhibition of human recombinant furin-dependent anthrax protective antigen proce...	18977558
Furin	Ki	=	12.0	nM	7.92	Inhibition of Recombinant vaccinia-expressed furin (unknown origin) using Pyr-RT...	34340303
Unchecked	IC50	=	5000.0	nM	5.3	Inhibition of DENV1 N-terminally hexa-His tagged NS2B (48 to 95 residues) -NS3 (...	27092412
Unchecked	IC50	=	9000.0	nM	5.05	Inhibition of DENV3 N-terminally hexa-His tagged NS2B (48 to 95 residues) -NS3 (...	27092412
Unchecked	IC50	=	10900.0	nM	4.96	Inhibition of DENV2 N-terminally hexa-His tagged NS2B (48 to 95 residues) -NS3 (...	27092412
Unchecked	IC50	=	20000.0	nM	4.7	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	Unchecked	2
34340303	10.1021/acs.jmedchem.1c00518	Furin	1
34340303	10.1021/acs.jmedchem.1c00518	HT-1080	1
34340303	10.1021/acs.jmedchem.1c00518	RAW264.7	1

Data from ChEMBL 36 via Core Engine