Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL346682

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc(CO)nc(N2[C@H](C)CN(c3ccnc([C@@H](C)O)n3)C[C@@H]2C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL346682
Phase Preclinical
Structure Type MOL
InChI Key DYKXXWMYNGRZFO-HZSPNIEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
1.22
ALogP
8
HBA
2
HBD
98.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H26N6O2
MW 358.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sorbitol dehydrogenase
CHEMBL2275
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sorbitol dehydrogenase IC50 = 130.0 nM 6.89 Concentration required for 50% in vitro inhibition of recombinant human sorbitol... 11784155

Literature References

PubMed DOI Target Context # Activities
11784155 10.1021/jm010440g Sorbitol dehydrogenase 1

Data from ChEMBL 36 via Core Engine