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Compound Detail

CHEMBL206555

N-TRANS-FERULOYL TYRAMINE
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COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL206555
Name N-TRANS-FERULOYL TYRAMINE
Phase Preclinical
Structure Type MOL
InChI Key NPNNKDMSXVRADT-WEVVVXLNSA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
2.48
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H19NO4
MW 313.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.32

Activity Summary

IC50 12 meas. best 5.2
Ki 1 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.2 5.2 6330.0 1
Unchecked
CHEMBL612545
 IC50 4.97 4.79 10620.0 2
Unchecked
CHEMBL612545
 Ki 4.95 4.95 11320.0 1
BV-2
CHEMBL614781
 IC50 4.76 4.755 17360.0 2
No relevant target
CHEMBL2362975
 IC50 4.38 4.38 41200.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.26 4.26 54900.0 1
HGC-27
CHEMBL1075463
 IC50 4.07 4.07 84500.0 1
MGC-803
CHEMBL3706566
 IC50 4.01 4.01 98300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 6330.0 nM 5.2 Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of... 31126853
Unchecked IC50 = 10620.0 nM 4.97 Inhibition of baker's yeast alpha-glucosidase using pNPG as substrate by spectro... 26974386
Unchecked Ki = 11320.0 nM 4.95 Uncompetitive inhibition of baker's yeast alpha-glucosidase using pNPG as substr... 26974386
BV-2 IC50 = 17360.0 nM 4.76 Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induc... 22951040
BV-2 IC50 = 18000.0 nM 4.75 Antineuroinflammatory activity against mouse BV2 cells assessed as inhibition of... 33822610
Unchecked IC50 = 24700.0 nM 4.61 Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alp... 31661271
No relevant target IC50 = 41200.0 nM 4.38 Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... 28006914
Plasmodium falciparum IC50 = 54900.0 nM 4.26 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum K1 inf... 26928423
HGC-27 IC50 = 84500.0 nM 4.07 Antiproliferative activity against human HGC-27 cells assessed as reduction in c... 35286954
MGC-803 IC50 = 98300.0 nM 4.01 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 35286954

Literature References

PubMed DOI Target Context # Activities
26974386 10.1016/j.ejmech.2016.02.044 Unchecked 5
22951040 10.1016/j.bmcl.2012.08.016 BV-2 4
16989538 10.1021/np060222w Staphylococcus aureus 2
29631958 10.1016/j.bmcl.2018.03.079 Erythrocyte 2
26928423 10.1021/acs.jnatprod.5b01054 Plasmodium falciparum 2
16989538 10.1021/np060222w Escherichia coli 2
16989538 10.1021/np060222w Micrococcus luteus 2
16989538 10.1021/np060222w Pseudomonas aeruginosa 2
16989538 10.1021/np060222w Staphylococcus epidermidis 2
33822610 10.1021/acs.jnatprod.1c00055 BV-2 2
12932130 10.1021/np030081n Quinone oxidoreductase 1
38665828 10.1039/d3md00455d Glutamate NMDA receptor; GRIN1/GRIN2B 1
11858758 10.1021/np010073b LNCaP 1
1593281 10.1021/np50081a011 MCF7 1
20092289 10.1021/np900593q NON-PROTEIN TARGET 1
1593281 10.1021/np50081a011 A549 1
1593281 10.1021/np50081a011 Artemia 1
22951040 10.1016/j.bmcl.2012.08.016 A549 1
22951040 10.1016/j.bmcl.2012.08.016 SK-OV-3 1
11374955 10.1021/np0005208 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine