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Compound Detail

CHEMBL446790

FUKUGETIN
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O=C1CC(c2ccc(O)c(O)c2)Oc2c1c(O)cc(O)c2[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL446790
Name FUKUGETIN
Phase Preclinical
Structure Type MOL
InChI Key IMIXFUXOSFSXPC-IYIVSNSKSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

558.5
MW (Da)
4.43
ALogP
11
HBA
7
HBD
194.2
PSA (Ų)
0.18
QED
3
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H22O11
MW 558.50
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness 1.87

Activity Summary

IC50 7 meas. best 5.5
Ki 2 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kallikrein-2
CHEMBL2442
 Ki 5.8 5.8 1600.0 1
Kallikrein-2
CHEMBL2442
 IC50 5.5 5.5 3200.0 1
Kallikrein-1
CHEMBL2319
 Ki 5.44 5.44 3600.0 1
Kallikrein-1
CHEMBL2319
 IC50 5.24 5.24 5700.0 1
Kallikrein-5
CHEMBL4447
 IC50 4.9 4.9 12500.0 1
Prostate-specific antigen
CHEMBL2099
 IC50 4.89 4.89 13000.0 1
Kallikrein-6
CHEMBL4448
 IC50 4.87 4.87 13500.0 1
Kallikrein-7
CHEMBL2443
 IC50 4.82 4.82 15000.0 1
Xanthine dehydrogenase/oxidase
CHEMBL3649
 IC50 4.65 4.65 22300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kallikrein-2 Ki = 1600.0 nM 5.8 Mixed-type inhibition of human tissue kallikrein-2 expressed in baculovirus infe... 26848109
Kallikrein-2 IC50 = 3200.0 nM 5.5 Inhibition of human tissue kallikrein-2 expressed in baculovirus infected insect... 26848109
Kallikrein-1 Ki = 3600.0 nM 5.44 Mixed-type inhibition of human tissue kallikrein-1 expressed in baculovirus infe... 26848109
Kallikrein-1 IC50 = 5700.0 nM 5.24 Inhibition of human tissue kallikrein-1 expressed in baculovirus infected insect... 26848109
Kallikrein-5 IC50 = 12500.0 nM 4.9 Inhibition of human tissue kallikrein-5 expressed in baculovirus infected insect... 26848109
Prostate-specific antigen IC50 = 13000.0 nM 4.89 Inhibition of human tissue kallikrein-3 expressed in baculovirus infected insect... 26848109
Kallikrein-6 IC50 = 13500.0 nM 4.87 Inhibition of human tissue kallikrein-6 expressed in baculovirus infected insect... 26848109
Kallikrein-7 IC50 = 15000.0 nM 4.82 Inhibition of human tissue kallikrein-7 expressed in baculovirus infected insect... 26848109
Xanthine dehydrogenase/oxidase IC50 = 22300.0 nM 4.65 Inhibition of cow milk xanthine oxidase 3379415

Literature References

PubMed DOI Target Context # Activities
26848109 10.1016/j.bmcl.2016.01.039 Kallikrein-1 11
26848109 10.1016/j.bmcl.2016.01.039 Kallikrein-2 10
3379415 10.1021/np50056a030 Xanthine dehydrogenase/oxidase 2
26848109 10.1016/j.bmcl.2016.01.039 Prostate-specific antigen 1
26848109 10.1016/j.bmcl.2016.01.039 Kallikrein-5 1
26848109 10.1016/j.bmcl.2016.01.039 Kallikrein-6 1
26848109 10.1016/j.bmcl.2016.01.039 Kallikrein-7 1

Data from ChEMBL 36 via Core Engine