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Compound Detail

CHEMBL150296

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C[C@@H](O)c1nccc(N2CCN(c3ccnc(CCO)n3)C[C@@H]2C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL150296
Phase Preclinical
Structure Type MOL
InChI Key MLHXTNONAIYIRS-QWHCGFSZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
0.57
ALogP
8
HBA
2
HBD
98.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24N6O2
MW 344.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.80

Activity Summary

IC50 1 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sorbitol dehydrogenase
CHEMBL2275
 IC50 7.23 7.23 59.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sorbitol dehydrogenase IC50 = 59.0 nM 7.23 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