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Compound Detail

CHEMBL4207020

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C[C@H]1C/C=C/CC(=O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4207020
Phase Preclinical
Structure Type MOL
InChI Key BMQBGEMEGZHZFL-MNJBCZRTSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
3.36
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H20O5
MW 316.35
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 2.20

Activity Summary

IC50 3 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.44 5.44 3600.0 1
A549
CHEMBL392
 IC50 5.41 5.41 3900.0 1
MCF7
CHEMBL387
 IC50 5.16 5.16 6900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 3600.0 nM 5.44 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 28749671
A549 IC50 = 3900.0 nM 5.41 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 28749671
MCF7 IC50 = 6900.0 nM 5.16 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 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