Compound Detail

CHEMBL2220350

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C[C@H](N)[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2220350
Phase	Preclinical
Structure Type	MOL
InChI Key	KJBRSTPUILEBDR-DBMIJKFDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

482.5

MW (Da)

-5.88

ALogP

HBA

HBD

262.4

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.78

EC50 1 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.4	6.4	400.0	1
DNA CHEMBL2364041	IC50	5.78	5.78	1660.0	1
Unchecked CHEMBL612545	IC50	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	400.0	nM	6.4	Induction of read through activity at cricket paralysis virus-internal ribosome ...	30613341
DNA	IC50	=	1660.0	nM	5.78	Inhibition of prokaryotic circular pBESTluc plasmid DNA from Escherichia coli S3...	37312846
Unchecked	IC50	=	1700.0	nM	5.77	Inhibition of eukaryotic luciferase T7 plasmid DNA (unknown origin) assessed as ...	37312846

PubMed	DOI	Target Context	# Activities
37312846	10.1021/acsmedchemlett.3c00089	Unchecked	4
30613341	10.1021/acsmedchemlett.8b00472	Unchecked	3
32512483	10.1016/j.ejmech.2020.112436	Unchecked	1
37312846	10.1021/acsmedchemlett.3c00089	Escherichia coli	1
37312846	10.1021/acsmedchemlett.3c00089	Bacillus subtilis	1
37312846	10.1021/acsmedchemlett.3c00089	DNA	1

Data from ChEMBL 36 via Core Engine