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Compound Detail

CHEMBL518543

KUWANON C
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CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL518543
Name KUWANON C
Phase Preclinical
Structure Type MOL
InChI Key UWQYBLOHTQWSQD-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
5.30
ALogP
6
HBA
4
HBD
111.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H26O6
MW 422.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 1.79

Activity Summary

IC50 7 meas. best 6.51
Ki 2 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 6.51 6.51 310.0 1
Cholinesterase
CHEMBL1914
 IC50 5.77 5.77 1700.0 1
THP-1
CHEMBL614245
 IC50 5.77 5.77 1700.0 1
Beta-secretase 1
CHEMBL4822
 Ki 5.66 5.66 2200.0 1
Acetylcholinesterase
CHEMBL220
 Ki 5.51 5.51 3100.0 1
Beta-secretase 1
CHEMBL4822
 IC50 5.47 5.47 3400.0 1
Unchecked
CHEMBL612545
 IC50 4.76 4.76 17300.0 1
Pancreatic triacylglycerol lipase
CHEMBL1687677
 IC50 4.73 4.73 18600.0 1
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 4.21 4.21 62000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 310.0 nM 6.51 Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Es... 29291443
Cholinesterase IC50 = 1700.0 nM 5.77 Inhibition of BuChE (unknown origin) -
THP-1 IC50 = 1700.0 nM 5.77 Cytotoxicity against human THP1 cells after 24 hrs by WST1 assay 24901948
Beta-secretase 1 Ki = 2200.0 nM 5.66 Noncompetitive inhibition of human recombinant BACE-1 by Dixon plot analysis 21511472
Acetylcholinesterase Ki = 3100.0 nM 5.51 Inhibition of AChE (unknown origin) -
Beta-secretase 1 IC50 = 3400.0 nM 5.47 Inhibition of human recombinant BACE-1 expressed in HEK293 cells assessed as inh... 21511472
Unchecked IC50 = 17300.0 nM 4.76 Inhibition of tyrosinase using L-dihydroxyphenylalanine as substrate preincubate... 23113717
Pancreatic triacylglycerol lipase IC50 = 18600.0 nM 4.73 Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate... 25935644
Prostaglandin G/H synthase 1 IC50 = 62000.0 nM 4.21 Inhibition of COX1 16038536

Literature References

PubMed DOI Target Context # Activities
9358644 10.1021/np970186o NON-PROTEIN TARGET 10
21511472 10.1016/j.bmcl.2011.03.060 Beta-secretase 1 2
23113717 10.1021/np300576w Unchecked 2
24901948 10.1021/np401025f NON-PROTEIN TARGET 2
25935644 10.1016/j.bmcl.2015.04.045 Pancreatic triacylglycerol lipase 2
16038536 10.1021/np049655u Prostaglandin G/H synthase 1 1
16038536 10.1021/np049655u Prostaglandin G/H synthase 2 1
- 10.1007/s00044-012-0353-y Cholinesterase 1
- 10.1007/s00044-012-0353-y Acetylcholinesterase 1
24901948 10.1021/np401025f THP-1 1
29291443 10.1016/j.ejmech.2017.12.057 3',5'-cyclic-AMP phosphodiesterase 4D 1
31255927 10.1016/j.ejmech.2019.06.034 RAW264.7 1
38640870 10.1016/j.ejmech.2024.116401 Staphylococcus aureus 1
38640870 10.1016/j.ejmech.2024.116401 Enterococcus faecalis 1

Data from ChEMBL 36 via Core Engine