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Compound Detail

CHEMBL151017

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C[C@@H]1CN(c2ccnc(CCO)n2)C[C@H](C)N1c1ccnc([C@@H](C)O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL151017
Phase Preclinical
Structure Type MOL
InChI Key PODSAVKUTSHBKN-HZSPNIEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
0.96
ALogP
8
HBA
2
HBD
98.5
PSA (Ų)
0.82
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 C18H26N6O2
MW 358.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.53

Activity Summary

IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sorbitol dehydrogenase
CHEMBL2275
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sorbitol dehydrogenase IC50 = 10.0 nM 8.0 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
11784155 10.1021/jm010440g Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine