Compound Detail

CHEMBL4589938

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CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4589938
Phase	Preclinical
Structure Type	MOL
InChI Key	HUNIQBOSWMLYFZ-KJLJPELSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1499.7

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C73H94N16O17S
MW	1499.72

Activity Summary

Kd 1 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nonstructural protein 3 CHEMBL4523954	Kd	8.3	8.3	5.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nonstructural protein 3	Kd	=	5.0	nM	8.3	Binding affinity to C-terminal His6-tagged linked Zika virus NS2B-NS3 protease d...	30783498

Literature References

PubMed	DOI	Target Context	# Activities
30783498	10.1021/acsmedchemlett.8b00535	Nonstructural protein 3	4
30783498	10.1021/acsmedchemlett.8b00535	Genome polyprotein	2

Data from ChEMBL 36 via Core Engine