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Compound Detail

CHEMBL460647

SOPHORAFLAVANONE B
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CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL460647
Name SOPHORAFLAVANONE B
Phase Preclinical
Structure Type MOL
InChI Key LPEPZZAVFJPLNZ-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
4.02
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.73
QED
0
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 C20H20O5
MW 340.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 2.20

Activity Summary

IC50 7 meas. best 7.24
EC50 1 meas. best 4.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 7.24 7.24 57.0 1
Estrogen receptor beta
CHEMBL242
 IC50 7.17 7.17 68.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 4.79 4.79 16230.0 1
RAW264.7
CHEMBL612557
 IC50 4.69 4.55 20400.0 3
Aorta
CHEMBL613606
 EC50 4.14 4.14 72700.0 1
Pancreatic triacylglycerol lipase
CHEMBL1687677
 IC50 4.11 4.11 76900.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 20.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 57.0 nM 7.24 Displacement of [3H]E2 from human recombinant ERalpha LBD by SPA 17149865
Estrogen receptor beta IC50 = 68.0 nM 7.17 Displacement of [3H]E2 from human recombinant ERbeta LBD by SPA 17149865
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 16230.0 nM 4.79 Inhibition of human recombinant PDE5A1 expressed in COS7 cells 18778098
RAW264.7 IC50 = 20400.0 nM 4.69 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells assess... 16643064
RAW264.7 IC50 = 26300.0 nM 4.58 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 26073007
RAW264.7 IC50 = 41600.0 nM 4.38 Cytotoxicity against mouse RAW264.7 cells by MTT assay 16643064
Aorta EC50 = 72700.0 nM 4.14 Vasorelaxant activity in rat aortic ring assessed as inhibition of phenylephrine... 19442520
Pancreatic triacylglycerol lipase IC50 = 76900.0 nM 4.11 Inhibition of porcine pancreatic lipase pre-incubated for 15 mins before p-nitro... 26227773

Literature References

PubMed DOI Target Context # Activities
17149865 10.1021/jm060692n Estrogen receptor 3
16643064 10.1021/np0600346 RAW264.7 3
17149865 10.1021/jm060692n Estrogen receptor beta 2
26227773 10.1016/j.bmcl.2015.07.017 Pancreatic triacylglycerol lipase 2
26073007 10.1016/j.bmcl.2015.05.062 RAW264.7 2
19442520 10.1016/j.bmcl.2009.04.120 Aorta 2
19572611 10.1021/np9002433 PANC-1 2
12932139 10.1021/np030024u Aspergillus fumigatus 2
11170668 10.1021/np000406p HSC-2 2
12932139 10.1021/np030024u Aspergillus nidulans 1
12932139 10.1021/np030024u Candida parapsilosis 1
12932139 10.1021/np030024u Nakaseomyces glabratus 1
12932139 10.1021/np030024u Cryptococcus neoformans 1
12932139 10.1021/np030024u Pichia kudriavzevii 1
12932139 10.1021/np030024u Candida albicans 1
18778098 10.1021/np800049y cGMP-specific 3',5'-cyclic phosphodiesterase 1
19442520 10.1016/j.bmcl.2009.04.120 PC-12 1
23087590 10.1007/s00044-011-9967-8 CCRF-CEM 1
23087590 10.1007/s00044-011-9967-8 HT-29 1
26125082 10.1021/acs.jmedchem.5b00417 Homo sapiens 1

Data from ChEMBL 36 via Core Engine