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Compound Detail

CHEMBL5435862

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COc1ccc(/C(CSc2nc3ccccc3[nH]2)=N/N=C/c2ccc(OC)cc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5435862
Phase Preclinical
Structure Type MOL
InChI Key XFACWWRZBLMDMF-ZHQCGNTOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
4.90
ALogP
7
HBA
2
HBD
92.1
PSA (Ų)
0.23
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N4O3S
MW 446.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2200.0 nM 5.66 Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glu... 36680985

Literature References

PubMed DOI Target Context # Activities
36680985 10.1016/j.ejmech.2023.115119 Unchecked 1

Data from ChEMBL 36 via Core Engine