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Compound Detail

CHEMBL5279472

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C[C@H](NCCO)[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 CHEMBL5279472
Phase Preclinical
Structure Type MOL
InChI Key UDUTVJDVKHKWKE-CSSBUOOUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

526.6
MW (Da)
-6.25
ALogP
15
HBA
11
HBD
268.6
PSA (Ų)
0.13
QED
3
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H42N4O11
MW 526.58
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 1.21

Activity Summary

IC50 2 meas. best 5.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA
CHEMBL2364041
 IC50 5.99 5.99 1020.0 1
Unchecked
CHEMBL612545
 IC50 4.96 4.96 11100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA IC50 = 1020.0 nM 5.99 Inhibition of prokaryotic circular pBESTluc plasmid DNA from Escherichia coli S3... 37312846
Unchecked IC50 = 11100.0 nM 4.96 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 Premature termination codon 3
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