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Compound Detail

CHEMBL5404814

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CC(C)(C)OC(=O)N1CCC(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5404814
Phase Preclinical
Structure Type MOL
InChI Key QVVDLFTVSKQHSK-NVQRDWNXSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
0.50
ALogP
11
HBA
4
HBD
155.1
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H32N6O6
MW 464.52
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.06

Activity Summary

IC50 1 meas. best 5.7
Kd 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 5.96 5.96 1100.0 1
Unchecked
CHEMBL612545
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 1100.0 nM 5.96 Binding affinity to Clostridioides difficile-specific DNA adenine methyltransfer... 36581322
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of Clostridioides difficile-specific DNA adenine methyltransferase me... 36581322

Literature References

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

Data from ChEMBL 36 via Core Engine