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Compound Detail

CHEMBL5272873

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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](CNC[C@H](O)CO)[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 CHEMBL5272873
Phase Preclinical
Structure Type MOL
InChI Key QRDMZRCZYKPTLI-AMQVZWTESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

542.6
MW (Da)
-7.28
ALogP
16
HBA
12
HBD
288.9
PSA (Ų)
0.12
QED
3
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H42N4O12
MW 542.58
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 1.39

Activity Summary

IC50 2 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA
CHEMBL2364041
 IC50 5.82 5.82 1500.0 1
Unchecked
CHEMBL612545
 IC50 4.53 4.53 29500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA IC50 = 1500.0 nM 5.82 Inhibition of prokaryotic circular pBESTluc plasmid DNA from Escherichia coli S3... 37312846
Unchecked IC50 = 29500.0 nM 4.53 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 2
37312846 10.1021/acsmedchemlett.3c00089 Escherichia coli 1
37312846 10.1021/acsmedchemlett.3c00089 Bacillus subtilis 1
37312846 10.1021/acsmedchemlett.3c00089 DNA 1
37312846 10.1021/acsmedchemlett.3c00089 Premature termination codon 1

Data from ChEMBL 36 via Core Engine