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Compound Detail

CHEMBL342697

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Cc1ncnc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL342697
Phase Preclinical
Structure Type MOL
InChI Key AHNLHQCSIYSRNV-GRYCIOLGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
1.13
ALogP
8
HBA
1
HBD
91.2
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23N7O
MW 329.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.85

Activity Summary

IC50 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sorbitol dehydrogenase
CHEMBL4038
 IC50 8.3 8.3 5.0 1
Sorbitol dehydrogenase
CHEMBL2275
 IC50 8.15 8.15 7.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sorbitol dehydrogenase IC50 = 5.0 nM 8.3 Concentration required for 50% in vitro activity against rat SDH (sorbitol dehyd... 12238919
Sorbitol dehydrogenase IC50 = 7.0 nM 8.15 Concentration required for 50% for in vitro activity against human SDH (sorbitol... 12238919

Literature References

PubMed DOI Target Context # Activities
12238919 10.1021/jm020288y Sorbitol dehydrogenase 2
12238919 10.1021/jm020288y Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine