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Compound Detail

CHEMBL5408147

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Nc1ccc(CCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5408147
Phase Preclinical
Structure Type MOL
InChI Key ZGGQXDUSBXMHFX-NVQRDWNXSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
0.06
ALogP
10
HBA
5
HBD
151.6
PSA (Ų)
0.27
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N6O4
MW 400.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.49

Activity Summary

IC50 1 meas. best 5.85
Kd 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.85 5.85 1400.0 1
Unchecked
CHEMBL612545
 Kd 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1400.0 nM 5.85 Inhibition of Clostridioides difficile-specific DNA adenine methyltransferase me... 36581322
Unchecked Kd = 1500.0 nM 5.82 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