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Compound Detail

CHEMBL3617485

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COc1ccc(/C=N/NC(=O)c2ccc(-c3nc4cc(C)c(C)cc4[nH]3)cc2)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3617485
Phase Preclinical
Structure Type MOL
InChI Key ZWGKYIZGXLOIGI-DHRITJCHSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
4.32
ALogP
5
HBA
3
HBD
99.6
PSA (Ų)
0.33
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 C24H22N4O3
MW 414.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.22

Activity Summary

IC50 2 meas. best 5.1
EC50 1 meas. best 4.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.1 5.09 8000.0 2
Unchecked
CHEMBL612545
 EC50 4.53 4.53 29280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8000.0 nM 5.1 Inhibition of baker's yeast alpha-glucosidase using PNPG as substrate preincubat... 35367706
Unchecked IC50 = 8400.0 nM 5.08 Inhibition of yeast alpha-glucosidase using p-nitrophenyl-alpha-d-glucopyranosid... 31112894
Unchecked EC50 = 29280.0 nM 4.53 Cytoprotective activity in rat INS-1E cells assessed as restoration of recombina... 26330080

Literature References

PubMed DOI Target Context # Activities
26330080 10.1016/j.bmcl.2015.08.022 Unchecked 8
31112894 10.1016/j.ejmech.2019.04.025 Unchecked 1
35367706 10.1016/j.ejmech.2022.114282 Unchecked 1

Data from ChEMBL 36 via Core Engine