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Compound Detail

CHEMBL503569

XANTHOKEISMINS A
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C/C(=C\Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O)C/C=C/C(C)(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL503569
Name XANTHOKEISMINS A
Phase Preclinical
Structure Type MOL
InChI Key QJCKCZSARZRFFO-OILXWVNISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
4.91
ALogP
5
HBA
4
HBD
98.0
PSA (Ų)
0.28
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H28O5
MW 408.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.86

Activity Summary

IC50 1 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.29 6.29 510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 510.0 nM 6.29 Superoxide-scavenging activity assessed as inhibition of formation of WST1 forma... 18558745

Literature References

PubMed DOI Target Context # Activities
18558745 10.1021/np800187f Unchecked 1

Data from ChEMBL 36 via Core Engine