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Compound Detail

CHEMBL558406

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CSc1nc(N)c2ncn([C@@H]3O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]3O)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL558406
Phase Preclinical
Structure Type MOL
InChI Key FZNNAUXTFHPMLS-ZRURSIFKSA-N
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
-0.72
ALogP
12
HBA
5
HBD
182.6
PSA (Ų)
0.20
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H22N6O5S2
MW 430.51
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.32

Activity Summary

IC50 2 meas.

Literature References

PubMed DOI Target Context # Activities
19362833 10.1016/j.bmcl.2009.03.113 DNA (cytosine-5)-methyltransferase 1 1
19362833 10.1016/j.bmcl.2009.03.113 DNA (cytosine-5)-methyltransferase 3B 1

Data from ChEMBL 36 via Core Engine