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Compound Detail

CHEMBL497901

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COc1cc(OC)c2c(O)c3c(c(OC)c2c1)O[C@@H](C)CC3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL497901
Phase Preclinical
Structure Type MOL
InChI Key DWGSEYZQYRDTJV-QMMMGPOBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

318.3
MW (Da)
2.92
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.94
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 C17H18O6
MW 318.33
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 1.66

Activity Summary

IC50 2 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amaranthus hypochondriacus
CHEMBL613799
 IC50 4.89 4.89 13000.0 1
Echinochloa crus-galli
CHEMBL612343
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amaranthus hypochondriacus IC50 = 13000.0 nM 4.89 Phytotoxicity against Amaranthus hypochondriacus assessed as inhibition of radic... 10869195
Echinochloa crus-galli IC50 = 40000.0 nM 4.4 Phytotoxicity against Echinochloa crusgalli assessed as inhibition of radicle el... 10869195

Literature References

PubMed DOI Target Context # Activities
10869195 10.1021/np990534h Calmodulin 4
10869195 10.1021/np990534h Amaranthus hypochondriacus 1
10869195 10.1021/np990534h Echinochloa crus-galli 1

Data from ChEMBL 36 via Core Engine