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Compound Detail

CHEMBL229885

LICOAGROCHALCONE A
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CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)cc2O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229885
Name LICOAGROCHALCONE A
Phase Preclinical
Structure Type MOL
InChI Key TVUGLERLRIQATC-BJMVGYQFSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
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 1.38

Activity Summary

IC50 5 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 6.01 5.39 970.0 2
Unchecked
CHEMBL612545
 IC50 5.5 5.355 3200.0 2
Plasmodium falciparum
CHEMBL364
 IC50 4.99 4.99 10300.0 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 = 970.0 nM 6.01 Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate... 28522265
Unchecked IC50 = 3200.0 nM 5.5 Inhibition of melanin synthesis in NHEM after 24 hrs by liquid scintillation 19102656
Unchecked IC50 = 6200.0 nM 5.21 Inhibition of LPS-induced NF-kappaB (unknown origin) transactivation expressed i... 28140583
Plasmodium falciparum IC50 = 10300.0 nM 4.99 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 20022412
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 16900.0 nM 4.77 Inhibition of human recombinant PTP1B 17489632

Literature References

PubMed DOI Target Context # Activities
21123068 10.1016/j.bmcl.2010.11.016 Neuraminidase 3
20934335 10.1016/j.bmcl.2010.09.077 Neuraminidase 3
28140583 10.1021/acs.jnatprod.6b00783 Unchecked 2
28522265 10.1016/j.bmc.2017.05.009 Tyrosine-protein phosphatase non-receptor type 1 2
28522265 10.1016/j.bmc.2017.05.009 SW480 1
17489632 10.1021/np060477+ Tyrosine-protein phosphatase non-receptor type 1 1
28140583 10.1021/acs.jnatprod.6b00783 SW480 1
17511439 10.1021/jm070109i Aromatase 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 HEK-293T 1
28522265 10.1016/j.bmc.2017.05.009 L02 1
28522265 10.1016/j.bmc.2017.05.009 HepG2 1
18603336 10.1016/j.ejmech.2008.05.032 MCF7 1
28522265 10.1016/j.bmc.2017.05.009 MCF7 1
18603336 10.1016/j.ejmech.2008.05.032 NON-PROTEIN TARGET 1
21123068 10.1016/j.bmcl.2010.11.016 Sialidase 1
18603336 10.1016/j.ejmech.2008.05.032 Radical scavenging activity 1
20022412 10.1016/j.ejmech.2009.11.022 Plasmodium falciparum 1
19102656 10.1021/np800535g ADMET 1

Data from ChEMBL 36 via Core Engine