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Compound Detail

CHEMBL598822

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CO[C@@H]1O[C@H](Cn2cc(-c3ccccc3)nn2)[C@H]2OC(C)(C)O[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL598822
Phase Preclinical
Structure Type MOL
InChI Key HBBIFWIMEWGNHN-KLHDSHLOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
1.84
ALogP
7
HBA
0
HBD
67.6
PSA (Ų)
0.85
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 C17H21N3O4
MW 331.37
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.01

Activity Summary

IC50 1 meas. best 4.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-glucosidase MAL12
CHEMBL2932
 IC50 4.83 4.83 14900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-glucosidase MAL12 IC50 = 14900.0 nM 4.83 Inhibition of yeast alpha-glucosidase MAL12 assessed as inhibition of p-nitrophe... 20170190

Literature References

PubMed DOI Target Context # Activities
20170190 10.1021/jm901265h Alpha-glucosidase MAL12 2
20170190 10.1021/jm901265h Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine