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Compound Detail

CHEMBL2220021

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C[C@@H](O)[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2220021
Phase Preclinical
Structure Type MOL
InChI Key MEPDGBXIGMERFR-MNNDRVTFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
-6.26
ALogP
14
HBA
10
HBD
262.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H36N4O10
MW 468.50
Aromatic Rings 0
Heavy Atoms 32
NP-Likeness 1.61

Activity Summary

IC50 2 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA
CHEMBL2364041
 IC50 6.07 6.07 850.0 1
Unchecked
CHEMBL612545
 IC50 4.93 4.93 11800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA IC50 = 850.0 nM 6.07 Inhibition of prokaryotic circular pBESTluc plasmid DNA from Escherichia coli S3... 37312846
Unchecked IC50 = 11800.0 nM 4.93 Inhibition of eukaryotic luciferase T7 plasmid DNA (unknown origin) assessed as ... 37312846

Literature References

PubMed DOI Target Context # Activities
37312846 10.1021/acsmedchemlett.3c00089 Unchecked 4
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