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Compound Detail

CHEMBL611368

LICOCOUMARONE
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COc1c(CC=C(C)C)c(O)cc2oc(-c3ccc(O)cc3O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL611368
Name LICOCOUMARONE
Phase Preclinical
Structure Type MOL
InChI Key CNPMAFLUEHEXRE-UHFFFAOYSA-N
5
Targets
10
Activities
3
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
4.73
ALogP
5
HBA
3
HBD
83.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
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 3
Heavy Atoms 25
NP-Likeness 1.80

Activity Summary

IC50 5 meas. best 5.29
EC50 4 meas. best 4.65
Ki 1 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.29 4.925 5100.0 2
RAW264.7
CHEMBL612557
 IC50 5.07 5.07 8500.0 1
Unchecked
CHEMBL612545
 Ki 4.92 4.92 12100.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 4.9 4.9 12560.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.65 4.5025 22300.0 4
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.15 4.15 71200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5100.0 nM 5.29 Inhibition of NFkappaB transcription in human SW480 cells at by luciferase repor... 26841168
RAW264.7 IC50 = 8500.0 nM 5.07 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 26841168
Unchecked Ki = 12100.0 nM 4.92 Inhibition of Spanish flu (A/Bervig_Mission/1/18) neuraminidase by noncompetitiv... 20064716
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 12560.0 nM 4.9 Inhibition of N-terminal 6His-tagged recombinant human DYRK1A (674 to 763 residu... 34954592
NON-PROTEIN TARGET EC50 = 22300.0 nM 4.65 Antiviral activity against KJ56-1 Bovine rotavirus G8P[7] infected in african gr... 20850329
NON-PROTEIN TARGET EC50 = 26100.0 nM 4.58 Antiviral activity against KJ56-1 Porcine rotavirus G5P[7] infected in african g... 20850329
Unchecked IC50 = 27800.0 nM 4.56 Inhibition of Spanish flu (A/Bervig_Mission/1/18) neuraminidase 20064716
NON-PROTEIN TARGET EC50 = 37800.0 nM 4.42 Antiviral activity against KJ56-1 Bovine rotavirus G8P[7] infected in african gr... 20850329
NON-PROTEIN TARGET EC50 = 43600.0 nM 4.36 Antiviral activity against KJ56-1 Porcine rotavirus G5P[7] infected in african g... 20850329
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 71200.0 nM 4.15 Inhibition of human recombinant PTP1B assessed as p-nitorphenol production after... 20724155

Literature References

PubMed DOI Target Context # Activities
20850329 10.1016/j.bmc.2010.07.073 NON-PROTEIN TARGET 8
28196701 10.1016/j.bmcl.2017.01.095 Unchecked 7
20850329 10.1016/j.bmc.2010.07.073 Unchecked 4
26841168 10.1021/acs.jnatprod.5b00877 Unchecked 3
20064716 10.1016/j.bmcl.2009.12.106 Unchecked 2
32196343 10.1021/acs.jnatprod.9b00262 HepG2 2
20724155 10.1016/j.bmcl.2010.07.110 Tyrosine-protein phosphatase non-receptor type 1 1
20850329 10.1016/j.bmc.2010.07.073 ADMET 1
26841168 10.1021/acs.jnatprod.5b00877 RAW264.7 1
26841168 10.1021/acs.jnatprod.5b00877 Influenza A virus 1
26841168 10.1021/acs.jnatprod.5b00877 Tyrosine-protein phosphatase non-receptor type 1 1
32196343 10.1021/acs.jnatprod.9b00262 Tyrosine-protein phosphatase non-receptor type 1 1
32196343 10.1021/acs.jnatprod.9b00262 Unchecked 1
34954592 10.1016/j.ejmech.2021.114062 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1

Data from ChEMBL 36 via Core Engine