Compound Detail

CHEMBL4762976

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NC[C@@H]1O[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]2Cn2cc(CCC(=O)Nc3cccc(-c4csc(NC(=O)[C@@H](N)Cc5c[nH]cn5)n4)c3)nn2)[C@H](N)[C@@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4762976
Phase	Preclinical
Structure Type	MOL
InChI Key	WGXGNHYTMRPPSO-HDBQZGHCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1048.2

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C43H65N15O14S
MW	1048.15

Activity Summary

Kd 3 meas. best 6.89

IC50 2 meas. best 5.9

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
microRNA 21 CHEMBL1615322	Kd	6.89	6.8433	128.0	3
microRNA 21 CHEMBL1615322	IC50	5.9	5.705	1260.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
microRNA 21	Kd	=	128.0	nM	6.89	Binding affinity to 5'-FAM/3'-DAB-labeled UGUCGGGUAGCUUAUCAGACUGAUGUUGACUGUUGAAU...	34141067
microRNA 21	Kd	=	134.0	nM	6.87	Binding affinity to 5'-FAM/3'-DAB-labeled UGUCGGGUAGCUUAUCAGACUGAUGUUGACUGUUGAAU...	34141067
microRNA 21	Kd	=	171.0	nM	6.77	Binding affinity to 5'-FAM/3'-DAB-labeled UGUCGGGUAGCUUAUCAGACUGAUGUUGACUGUUGAAU...	34141067
microRNA 21	IC50	=	1260.0	nM	5.9	Inhibition of 5'-FAM/3'-DAB-labeled UGUCGGGUAGCUUAUCAGACUGAUGUUGACUGUUGAAUCUCAUG...	34141067
microRNA 21	IC50	=	3100.0	nM	5.51	Inhibition of 5'-FAM/3'-DAB-labeled UGUCGGGUAGCUUAUCAGACUGAUGUUGACUGUUGAAUCUCAUG...	34141067

Literature References

PubMed	DOI	Target Context	# Activities
34141067	10.1021/acsmedchemlett.0c00682	microRNA 21	8

Data from ChEMBL 36 via Core Engine