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Compound Detail

CHEMBL3792932

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COc1cc(/C=C/C(=O)NCC(=O)c2ccc(O)cc2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3792932
Phase Preclinical
Structure Type MOL
InChI Key QIPDEXHJCVHMKQ-YCRREMRBSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

327.3
MW (Da)
2.12
ALogP
5
HBA
3
HBD
95.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H17NO5
MW 327.34
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.27

Activity Summary

IC50 1 meas. best 4.21
Ki 1 meas. best 4.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.21 4.21 61540.0 1
Unchecked
CHEMBL612545
 Ki 4.21 4.21 62100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 61540.0 nM 4.21 Inhibition of baker's yeast alpha-glucosidase using pNPG as substrate by spectro... 26974386
Unchecked Ki = 62100.0 nM 4.21 Uncompetitive inhibition of baker's yeast alpha-glucosidase using pNPG as substr... 26974386

Literature References

PubMed DOI Target Context # Activities
26974386 10.1016/j.ejmech.2016.02.044 Unchecked 5
26974386 10.1016/j.ejmech.2016.02.044 Beta-glucosidase 1
26974386 10.1016/j.ejmech.2016.02.044 Alpha amylase 1

Data from ChEMBL 36 via Core Engine