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Compound Detail

CHEMBL256340

LESPEDEZAFLAVANONE B
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CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL256340
Name LESPEDEZAFLAVANONE B
Phase Preclinical
Structure Type MOL
InChI Key BMIMEYWWZBBDCM-QHCPKHFHSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
5.53
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.57
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 C25H28O5
MW 408.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 2.02

Activity Summary

IC50 4 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.68 4.945 2100.0 2
SW480
CHEMBL612544
 IC50 4.9 4.9 12530.0 1
MCF7
CHEMBL387
 IC50 4.88 4.88 13130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 2100.0 nM 5.68 Inhibition of recombinant human PTP1B (1 to 321 residues) expressed in Escherich... 32196343
SW480 IC50 = 12530.0 nM 4.9 Cytotoxicity against human SW480 cells assessed as reduction in cell viability a... 28522265
MCF7 IC50 = 13130.0 nM 4.88 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 28522265
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 62400.0 nM 4.21 Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate 24047800

Literature References

PubMed DOI Target Context # Activities
32196343 10.1021/acs.jnatprod.9b00262 Tyrosine-protein phosphatase non-receptor type 1 2
19572611 10.1021/np9002433 PANC-1 2
28522265 10.1016/j.bmc.2017.05.009 MCF7 2
28522265 10.1016/j.bmc.2017.05.009 SW480 2
28522265 10.1016/j.bmc.2017.05.009 L02 2
28522265 10.1016/j.bmc.2017.05.009 HEK-293T 2
32196343 10.1021/acs.jnatprod.9b00262 Unchecked 1
18171023 10.1021/np070506w Plasmodium falciparum 1
32196343 10.1021/acs.jnatprod.9b00262 HepG2 1
28835349 10.1016/j.bmc.2017.08.018 Nuclear factor erythroid 2-related factor 2 1
28522265 10.1016/j.bmc.2017.05.009 Mushroom tyrosinase 1
28522265 10.1016/j.bmc.2017.05.009 Tyrosine-protein phosphatase non-receptor type 1 1
28522265 10.1016/j.bmc.2017.05.009 Unchecked 1
28522265 10.1016/j.bmc.2017.05.009 RAW264.7 1
28522265 10.1016/j.bmc.2017.05.009 HepG2 1
24047800 10.1016/j.bmcl.2013.08.102 Tyrosine-protein phosphatase non-receptor type 1 1
18171023 10.1021/np070506w NCI-H187 1
18171023 10.1021/np070506w NON-PROTEIN TARGET 1
18171023 10.1021/np070506w KB 1
18171023 10.1021/np070506w Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine