Compound Detail

CHEMBL3037952

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NCC1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](N)C[C@@H](N)[C@@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CSCCOCCSSCCOCCSC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3037952
Phase	Preclinical
Structure Type	MOL
InChI Key	XIANNABTLWJMAC-AQTKNIJUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1320.6

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C49H97N11O22S4
MW	1320.64

Activity Summary

Kd 4 meas. best 6.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 REV CHEMBL3852	Kd	6.8	6.8	160.0	1
Nucleic Acid CHEMBL345	Kd	6.54	6.465	290.0	2
Unchecked CHEMBL612545	Kd	6.54	6.54	290.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 REV	Kd	=	160.0	nM	6.8	Tested for the ability to bind the HIV-1 RRE-RNA construct by fluorescence aniso...	11354359
Nucleic Acid	Kd	=	290.0	nM	6.54	Dissociation constant towards 16S rRNA construct B	10915059
Unchecked	Kd	=	290.0	nM	6.54	Dissociation constant with dimeric 16S rRNA RNA construct B	11677142
Nucleic Acid	Kd	=	410.0	nM	6.39	Dissociation constant towards 16S rRNA construct A	10915059

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1016/S0960-894X(97)00339-9	ADMET	3
10915059	10.1016/s0960-894x(00)00299-7	Nucleic Acid	2
11354359	10.1016/s0960-894x(01)00149-4	Human immunodeficiency virus type 1 REV	1
11677142	10.1016/s0960-894x(01)00602-3	Unchecked	1

Data from ChEMBL 36 via Core Engine