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Compound Detail

CHEMBL5406914

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CC(C)(C)OC(=O)N1CCC(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5406914
Phase Preclinical
Structure Type MOL
InChI Key NEKPRLOWOODEKJ-WVSUBDOOSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
0.89
ALogP
11
HBA
4
HBD
155.1
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H34N6O6
MW 478.55
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.05

Activity Summary

IC50 1 meas. best 6.15
Kd 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 6.85 6.85 140.0 1
Unchecked
CHEMBL612545
 IC50 6.15 6.15 710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 140.0 nM 6.85 Binding affinity to Clostridioides difficile-specific DNA adenine methyltransfer... 36581322
Unchecked IC50 = 710.0 nM 6.15 Inhibition of Clostridioides difficile-specific DNA adenine methyltransferase me... 36581322

Literature References

PubMed DOI Target Context # Activities
36581322 10.1021/acs.jmedchem.2c01789 Unchecked 6
36581322 10.1021/acs.jmedchem.2c01789 DNA adenine methylase 1
36581322 10.1021/acs.jmedchem.2c01789 DNA (cytosine-5)-methyltransferase 1 1
36581322 10.1021/acs.jmedchem.2c01789 mRNA (2'-O-methyladenosine-N(6)-)-methyltransferase 1
36581322 10.1021/acs.jmedchem.2c01789 DNMT3A-DNMT3L 1
36581322 10.1021/acs.jmedchem.2c01789 METTL3/METTL14 1
36581322 10.1021/acs.jmedchem.2c01789 METTL5-TRM112 1
36581322 10.1021/acs.jmedchem.2c01789 RNA N6-adenosine-methyltransferase METTL16 1
36581322 10.1021/acs.jmedchem.2c01789 Histone-lysine N-methyltransferase, H3 lysine-79 specific 1
36581322 10.1021/acs.jmedchem.2c01789 Histone-lysine N-methyltransferase EZH2 1
36581322 10.1021/acs.jmedchem.2c01789 Histone-lysine N-methyltransferase EHMT2 1
36581322 10.1021/acs.jmedchem.2c01789 Protein arginine N-methyltransferase 1 1

Data from ChEMBL 36 via Core Engine