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Compound Detail

CHEMBL1631972

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COc1ccc(/C=C/C(=O)NCCOCCOC(=O)/C=C/c2c(C)oc3c(C)c4oc(=O)cc(C)c4cc23)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1631972
Phase Preclinical
Structure Type MOL
InChI Key ITOXWFKCFINPJM-AMMQDNIMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

575.6
MW (Da)
4.88
ALogP
9
HBA
1
HBD
126.4
PSA (Ų)
0.11
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H33NO9
MW 575.61
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.15

Activity Summary

IC50 2 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.89 4.89 12900.0 1
Unchecked
CHEMBL612545
 IC50 4.19 4.19 65000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 12900.0 nM 4.89 Cytotoxicity against RAMEC assessed as cell viability after 24 hrs by MTT assay 21041094
Unchecked IC50 = 65000.0 nM 4.19 Inhibition of soybean lipoxygenase 21041094

Literature References

PubMed DOI Target Context # Activities
21041094 10.1016/j.bmc.2010.10.012 NON-PROTEIN TARGET 2
21041094 10.1016/j.bmc.2010.10.012 ADMET 1
21041094 10.1016/j.bmc.2010.10.012 No relevant target 1
21041094 10.1016/j.bmc.2010.10.012 Unchecked 1
21041094 10.1016/j.bmc.2010.10.012 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine