Compound Detail

CHEMBL4458555

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CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4458555
Phase	Preclinical
Structure Type	MOL
InChI Key	UQCLPPOXJQRYKX-AIVCMVMSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

816.0

MW (Da)

-6.44

ALogP

HBA

HBD

434.0

PSA (Å²)

0.02

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 4.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Genome polyprotein CHEMBL5980	Ki	4.92	4.92	12000.0	4
Unchecked CHEMBL612545	Ki	4.92	4.92	12140.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Genome polyprotein	Ki	=	12140.0	nM	4.92	Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia...	31351847
Genome polyprotein	Ki	=	12000.0	nM	4.92	Inhibition of recombinant Dengue virus type 2 NS2B-NS3 protease expressed in Esc...	26771861
Genome polyprotein	Ki	=	12140.0	nM	4.92	Inhibition of DENV2 NS2B-NS3 protease	34601454
Genome polyprotein	Ki	=	12140.0	nM	4.92	Binding affinity to DENV2 NS2B/NS3 protease assessed as inhibition constant	34601454
Unchecked	Ki	=	12140.0	nM	4.92	Inhibition of DENV2 recombinant NS2B-NS3 protease expressed in Escherichia coli ...	27092412

PubMed	DOI	Target Context	# Activities
34601454	10.1016/j.bmc.2021.116415	Genome polyprotein	2
31351847	10.1016/j.bmc.2019.07.038	Genome polyprotein	1
26771861	10.1021/acs.jmedchem.5b01653	Genome polyprotein	1
27092412	10.1016/j.ejmech.2016.04.008	Unchecked	1

Data from ChEMBL 36 via Core Engine