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Compound Detail

CHEMBL5414547

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OC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccc(O)cc4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5414547
Phase Preclinical
Structure Type MOL
InChI Key UNEQRQPOYXLYJS-NVQRDWNXSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
0.19
ALogP
10
HBA
5
HBD
145.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N5O5
MW 401.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.64

Activity Summary

IC50 1 meas. best 6.29
Kd 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 6.64 6.64 230.0 1
Unchecked
CHEMBL612545
 IC50 6.29 6.29 510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 230.0 nM 6.64 Binding affinity to Clostridioides difficile-specific DNA adenine methyltransfer... 36581322
Unchecked IC50 = 510.0 nM 6.29 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