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Compound Detail

CHEMBL229454

SIGMOIDIN B
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CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229454
Name SIGMOIDIN B
Phase Preclinical
Structure Type MOL
InChI Key SFQIGPZCFNTPOD-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
3.72
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H20O6
MW 356.37
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 2.36

Activity Summary

IC50 1 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.71 4.71 19400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 19400.0 nM 4.71 Inhibition of human recombinant PTP1B 17489632

Literature References

PubMed DOI Target Context # Activities
17489632 10.1021/np060477+ Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine