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Compound Detail

CHEMBL464428

BROUSSOCHALCONE B
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CC(C)=CCc1cc(C(=O)/C=C/c2ccc(O)cc2)c(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL464428
Name BROUSSOCHALCONE B
Phase Preclinical
Structure Type MOL
InChI Key BLZGPHNVMRXDCB-UXBLZVDNSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
4.21
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.44
QED
0
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 C20H20O4
MW 324.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 1.40

Activity Summary

IC50 5 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.56 5.56 2770.0 1
Unchecked
CHEMBL612545
 IC50 5.28 5.2667 5300.0 3
HUVEC
CHEMBL613979
 IC50 4.4 4.4 39730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 2770.0 nM 5.56 Antitumor activity against human K562 cells incubated for 48 hrs by MTT assay 25590864
Unchecked IC50 = 5300.0 nM 5.28 Non-competitive inhibition of alpha-glucosidase (unknown origin) 25638569
Unchecked IC50 = 5300.0 nM 5.28 Inhibition of baker's yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucop... 26351039
Unchecked IC50 = 5700.0 nM 5.24 Inhibition of porcine pancreatic lipase type 2 33214035
HUVEC IC50 = 39730.0 nM 4.4 Toxicity against HUVEC incubated for 48 hrs by MTT assay 25590864

Literature References

PubMed DOI Target Context # Activities
25590864 10.1016/j.ejmech.2015.01.007 K562 3
31980363 10.1016/j.bmc.2019.115279 SU.86.86 2
11678652 10.1021/np010288l Aromatase 1
- 10.1007/s00044-011-9938-0 Alpha-glucosidase MAL62 1
25590864 10.1016/j.ejmech.2015.01.007 HUVEC 1
25638569 10.1016/j.ejmech.2015.01.051 Unchecked 1
25710081 10.1021/np500834d A549 1
25710081 10.1021/np500834d K562 1
25710081 10.1021/np500834d NAD-dependent protein deacetylase sirtuin-1 1
26351039 10.1016/j.bmcl.2015.08.059 Unchecked 1
33214035 10.1016/j.bmc.2020.115853 Unchecked 1
31877539 10.1016/j.ejmech.2019.111980 Bacillus subtilis 1
31877539 10.1016/j.ejmech.2019.111980 Staphylococcus epidermidis 1
31877539 10.1016/j.ejmech.2019.111980 Micrococcus luteus 1

Data from ChEMBL 36 via Core Engine