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Compound Detail

CHEMBL1644933

KANZONOL C
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CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)c(CC=C(C)C)c2O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1644933
Name KANZONOL C
Phase Preclinical
Structure Type MOL
InChI Key CBGDCCSHOGQUSW-MDWZMJQESA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
5.72
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H28O4
MW 392.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.31

Activity Summary

IC50 4 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 6.35 5.825 450.0 2
SW480
CHEMBL612544
 IC50 5.21 5.21 6100.0 1
MCF7
CHEMBL387
 IC50 5.04 5.04 9150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 450.0 nM 6.35 Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate... 28522265
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 5000.0 nM 5.3 Inhibition of recombinant human PTP1B using pNPP as substrate after 30 mins 28140583
SW480 IC50 = 6100.0 nM 5.21 Cytotoxicity against human SW480 cells assessed as reduction in cell viability a... 28522265
MCF7 IC50 = 9150.0 nM 5.04 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 28522265

Literature References

PubMed DOI Target Context # Activities
21123068 10.1016/j.bmcl.2010.11.016 Neuraminidase 3
28140583 10.1021/acs.jnatprod.6b00783 Tyrosine-protein phosphatase non-receptor type 1 3
28522265 10.1016/j.bmc.2017.05.009 MCF7 2
28522265 10.1016/j.bmc.2017.05.009 SW480 2
28522265 10.1016/j.bmc.2017.05.009 Tyrosine-protein phosphatase non-receptor type 1 2
28140583 10.1021/acs.jnatprod.6b00783 SW480 1
21123068 10.1016/j.bmcl.2010.11.016 Sialidase 1
28140583 10.1021/acs.jnatprod.6b00783 MCF7 1
28140583 10.1021/acs.jnatprod.6b00783 A549 1
28140583 10.1021/acs.jnatprod.6b00783 HepG2 1
28140583 10.1021/acs.jnatprod.6b00783 Unchecked 1
28140583 10.1021/acs.jnatprod.6b00783 RAW264.7 1
28140583 10.1021/acs.jnatprod.6b00783 Nuclear factor erythroid 2-related factor 2 1
28140583 10.1021/acs.jnatprod.6b00783 Tyrosinase 1
28835349 10.1016/j.bmc.2017.08.018 Nuclear factor erythroid 2-related factor 2 1
28522265 10.1016/j.bmc.2017.05.009 Mushroom tyrosinase 1
28522265 10.1016/j.bmc.2017.05.009 Unchecked 1
28522265 10.1016/j.bmc.2017.05.009 RAW264.7 1
28522265 10.1016/j.bmc.2017.05.009 HEK-293T 1
28522265 10.1016/j.bmc.2017.05.009 L02 1

Data from ChEMBL 36 via Core Engine