Compound Detail

CHEMBL1947079

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1947079
Phase	Preclinical
Structure Type	MOL
InChI Key	DXJUSQJAEZOKRY-LTKBQCGISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2956.5

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C116H215N55O32S2
MW	2956.48

Activity Summary

EC50 3 meas. best 4.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	4.52	4.48	30000.0	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	30000.0	nM	4.52	Antiviral activity against X4 tropic HIV1 NL4-3 in MT4 cells assessed as protect...	22277590
Human immunodeficiency virus 1	EC50	=	30000.0	nM	4.52	Antiviral activity against R5 tropic HIV1 NL(AD8) in PM1/CCR5 cells assessed as ...	22277590
Human immunodeficiency virus 1	EC50	=	40000.0	nM	4.4	Antiviral activity against R5 tropic HIV1 JR-CSF in PM1/CCR5 cells assessed as p...	22277590

Literature References

PubMed	DOI	Target Context	# Activities
22277590	10.1016/j.bmc.2011.12.055	Human immunodeficiency virus 1	3
22277590	10.1016/j.bmc.2011.12.055	MT4	1

Data from ChEMBL 36 via Core Engine