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Compound Detail

CHEMBL4214851

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CO[C@@H]1CC/C=C/C[C@@H](C)OC(=O)c2c(O)cc(O)cc2CC(=O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214851
Phase Preclinical
Structure Type MOL
InChI Key JJIOMTUAXLXSBA-KWTXBODISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
2.90
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H24O6
MW 348.40
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 2.03

Activity Summary

IC50 1 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phytophthora litchii
CHEMBL4296591
 IC50 4.71 4.71 19300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phytophthora litchii IC50 = 19300.0 nM 4.71 Antifungal activity against Peronophythora litchii after 8 hrs by conidial germi... 28749671

Literature References

PubMed DOI Target Context # Activities
28749671 10.1021/acs.jnatprod.7b00066 Fusarium verticillioides 1
28749671 10.1021/acs.jnatprod.7b00066 Phytophthora litchii 1
28749671 10.1021/acs.jnatprod.7b00066 HeLa 1
28749671 10.1021/acs.jnatprod.7b00066 A549 1
28749671 10.1021/acs.jnatprod.7b00066 MCF7 1

Data from ChEMBL 36 via Core Engine