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Compound Detail

CHEMBL296958

KADSURENONE
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C=CCC1=C[C@@]2(OC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL296958
Name KADSURENONE
Phase Preclinical
Structure Type MOL
InChI Key VDYACOATPFOZIO-UBWHGVKJSA-N
5
Targets
17
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
3.77
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H24O5
MW 356.42
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 2.22

Activity Summary

IC50 16 meas. best 7.0
Ki 1 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 Ki 7.24 7.24 58.0 1
Platelet-activating factor receptor
CHEMBL5136
 IC50 7.0 6.59 100.0 6
Unchecked
CHEMBL612545
 IC50 6.98 6.9 104.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.92 5.8525 120.0 4
Oryctolagus cuniculus
CHEMBL374
 IC50 5.48 5.48 3300.0 2
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 4.59 4.59 25600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus Ki = 58.0 nM 7.24 PAF antagonism was determined by rabbit platelet inhibition and neurophil aggreg... 3027330
Platelet-activating factor receptor IC50 = 100.0 nM 7.0 Inhibitor concentration required to block 50% of the specific [3H]PAF binding, o... 3027330
Unchecked IC50 = 104.0 nM 6.98 Inhibition of potato LOX-5 assessed as inhibition of hydroperoxide production af... 19880317
Platelet-activating factor receptor IC50 = 120.0 nM 6.92 Inhibitor concentration required to block 50% of the specific [3H]PAF binding to... 3027330
NON-PROTEIN TARGET IC50 = 120.0 nM 6.92 Antiplatelet activity in rabbit platelets assessed as inhibition of PAF-induced ... 19548690
Platelet-activating factor receptor IC50 = 150.0 nM 6.82 Inhibitory concentration required to inhibit PAF binding to rabbit platelet memb... -
NON-PROTEIN TARGET IC50 = 153.0 nM 6.82 Antiplatelet activity in rabbit platelets assessed as inhibition of platelet act... 19880317
Unchecked IC50 = 150.0 nM 6.82 Antagonist activity at rabbit PAF receptor assessed as inhibition of PAF-induced... 30188730
Platelet-activating factor receptor IC50 = 200.0 nM 6.7 Inhibition concentration required to block 50% of the specific [3H]PAF binding, ... 3027330
Platelet-activating factor receptor IC50 = 240.0 nM 6.62 Inhibitor concentration required to block 50 %of the specific [3H]PAF binding to... 3027330
Oryctolagus cuniculus IC50 = 3300.0 nM 5.48 Concentration required to inhibit PAF (5*10e-8 M) induced platelet aggregation i... 1336052
Platelet-activating factor receptor IC50 = 3300.0 nM 5.48 Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma 8496938
Oryctolagus cuniculus IC50 = 3300.0 nM 5.48 Concentration needed to inhibit PAF-induced platelet aggregation in rabbit PRP b... 1578493
NON-PROTEIN TARGET IC50 = 5610.0 nM 5.25 Antiplatelet activity in rabbit platelets assessed as inhibition of arachidonic ... 19880317
Prostaglandin G/H synthase 1 IC50 = 25600.0 nM 4.59 Inhibition of ovine COX-1 assessed as inhibition of transformation of AA to PGH2... 19880317
NON-PROTEIN TARGET IC50 = 38100.0 nM 4.42 Antiplatelet activity in rabbit platelets assessed as inhibition of adenosin 5'-... 19880317

Literature References

PubMed DOI Target Context # Activities
3027330 10.1021/jm00384a023 Platelet-activating factor receptor 10
19880317 10.1016/j.bmcl.2009.10.069 NON-PROTEIN TARGET 3
19880317 10.1016/j.bmcl.2009.10.069 Unchecked 2
1336052 10.1021/jm00104a002 Oryctolagus cuniculus 1
8496938 10.1021/jm00057a008 Platelet-activating factor receptor 1
- 10.1016/S0960-894X(01)80818-0 Platelet-activating factor receptor 1
1578493 10.1021/jm00087a023 Oryctolagus cuniculus 1
3027330 10.1021/jm00384a023 Oryctolagus cuniculus 1
19548690 10.1021/np9000569 NON-PROTEIN TARGET 1
19880317 10.1016/j.bmcl.2009.10.069 Prostaglandin G/H synthase 1 1
19880317 10.1016/j.bmcl.2009.10.069 Prostaglandin G/H synthase 2 1
19900811 10.1016/j.bmcl.2009.10.016 BV-2 1
19900811 10.1016/j.bmcl.2009.10.016 ADMET 1
30188730 10.1021/acs.jnatprod.8b00189 Unchecked 1

Data from ChEMBL 36 via Core Engine