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Compound Detail

CHEMBL5410577

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OC[C@H]1O[C@@H](n2cnc3c(NCCCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5410577
Phase Preclinical
Structure Type MOL
InChI Key OWDHJJGXMJRIBB-QTQZEZTPSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
1.26
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27N5O4
MW 413.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.53

Activity Summary

IC50 1 meas. best 5.89
Kd 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.89 5.89 1300.0 1
Unchecked
CHEMBL612545
 Kd 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1300.0 nM 5.89 Inhibition of Clostridioides difficile-specific DNA adenine methyltransferase me... 36581322
Unchecked Kd = 1300.0 nM 5.89 Binding affinity to Clostridioides difficile-specific DNA adenine methyltransfer... 36581322

Literature References

PubMed DOI Target Context # Activities
36581322 10.1021/acs.jmedchem.2c01789 Unchecked 5

Data from ChEMBL 36 via Core Engine