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Compound Detail

CHEMBL151567

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Cc1cc(CO)nc(N2CCN(c3ccnc([C@@H](C)O)n3)[C@H](C)C2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL151567
Phase Preclinical
Structure Type MOL
InChI Key XEECLBAKZIHNPQ-CHWSQXEVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
0.84
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 C17H24N6O2
MW 344.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sorbitol dehydrogenase
CHEMBL2275
 IC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sorbitol dehydrogenase IC50 = 170.0 nM 6.77 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