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Compound Detail

CHEMBL150734

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CC(C)c1cc(C(C)C)nc(N2CCN(c3ccnc([C@@H](C)O)n3)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL150734
Phase Preclinical
Structure Type MOL
InChI Key TVDLCASQGHHNHG-OAHLLOKOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
2.89
ALogP
7
HBA
1
HBD
78.3
PSA (Ų)
0.87
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 C20H30N6O
MW 370.50
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sorbitol dehydrogenase
CHEMBL2275
 IC50 7.14 7.14 72.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sorbitol dehydrogenase IC50 = 72.0 nM 7.14 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