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Compound Detail

CHEMBL458524

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C/C=C(/C)C(=O)O[C@@H]1Cc2c(cc3oc(C)cc(=O)c3c2OC)OC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL458524
Phase Preclinical
Structure Type MOL
InChI Key QNOQNIIIQHXDAV-CGICMKJESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
3.70
ALogP
6
HBA
0
HBD
75.0
PSA (Ų)
0.60
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 C21H24O6
MW 372.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 2.78

Activity Summary

IC50 2 meas. best 4.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amaranthus hypochondriacus
CHEMBL613799
 IC50 4.84 4.84 14300.0 1
Echinochloa crus-galli
CHEMBL612343
 IC50 4.58 4.58 26400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amaranthus hypochondriacus IC50 = 14300.0 nM 4.84 Phytotoxicity against Amaranthus hypochondriacus assessed as inhibition of radic... 12088423
Echinochloa crus-galli IC50 = 26400.0 nM 4.58 Phytotoxicity against Echinochloa crus-galli assessed as inhibition of radicle e... 12088423

Literature References

PubMed DOI Target Context # Activities
12088423 10.1021/np010448t Calmodulin 2
12088423 10.1021/np010448t Amaranthus hypochondriacus 1
12088423 10.1021/np010448t Echinochloa crus-galli 1

Data from ChEMBL 36 via Core Engine