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Compound Detail

CHEMBL206106

PALMITINE
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COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL206106
Name PALMITINE
Phase Preclinical
Structure Type MOL
InChI Key QUCQEUCGKKTEBI-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.38
ALogP
4
HBA
0
HBD
40.8
PSA (Ų)
0.68
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 C21H22NO4+
MW 352.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 1.14

Activity Summary

IC50 8 meas. best 5.98
Ki 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone acetyltransferase p300
CHEMBL3784
 IC50 5.98 5.98 1050.0 1
Acetylcholinesterase
CHEMBL220
 IC50 5.77 5.77 1700.0 1
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 4.91 4.91 12230.0 1
Unchecked
CHEMBL612545
 IC50 4.89 4.89 12800.0 1
Unchecked
CHEMBL612545
 Ki 4.77 4.77 16900.0 1
Neuraminidase
CHEMBL3559643
 IC50 4.53 4.505 29800.0 2
Genome polyprotein
CHEMBL5419
 IC50 4.02 4.02 96000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone acetyltransferase p300 IC50 = 1050.0 nM 5.98 Inhibition of N-terminal His/GST-tagged human p300 HAT (965 to 1810 residues) ex... 33045661
Acetylcholinesterase IC50 = 1700.0 nM 5.77 Inhibition of human AChE using acetylthiocholine iodide as substrate measured fo... 30701972
Lysine-specific histone demethylase 1A IC50 = 12230.0 nM 4.91 Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL... 33581557
Unchecked IC50 = 12800.0 nM 4.89 Inhibition of Clostridium perfringens neuraminidase 4-methylumbelliferyl-alpha-D... 25277281
Unchecked Ki = 16900.0 nM 4.77 Inhibition of Clostridium perfringens neuraminidase by Dixon plot 25277281
Neuraminidase IC50 = 29800.0 nM 4.53 Inhibition of Influenza A virus H5N1 neuraminidase using 4-methylumbelliferyl-al... 25277281
Neuraminidase IC50 = 33100.0 nM 4.48 Inhibition of recombinant Influenza A virus H1N1 neuraminidase using 4-methylumb... 25277281
Genome polyprotein IC50 = 96000.0 nM 4.02 Non-competitive inhibition of West Nile virus NS2B-NS3 protease 25305334

Literature References

PubMed DOI Target Context # Activities
28228365 10.1016/j.bmcl.2017.02.003 C2C12 3
25277281 10.1016/j.bmc.2014.09.004 Unchecked 2
25277281 10.1016/j.bmc.2014.09.004 Neuraminidase 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
31859028 10.1016/j.bmc.2019.115093 HaCaT 2
30701972 10.1021/acs.jnatprod.8b00592 Cholinesterase 1
35549263 10.1021/acs.jmedchem.2c00592 Unchecked 1
33581557 10.1016/j.ejmech.2021.113254 Lysine-specific histone demethylase 1A 1
33045661 10.1016/j.ejmech.2020.112861 Histone acetyltransferase p300 1
30701972 10.1021/acs.jnatprod.8b00592 No relevant target 1
30701972 10.1021/acs.jnatprod.8b00592 Glycogen synthase kinase-3 beta 1
30701972 10.1021/acs.jnatprod.8b00592 Prolyl endopeptidase 1
30701972 10.1021/acs.jnatprod.8b00592 Acetylcholinesterase 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
30701972 10.1021/acs.jnatprod.8b00592 Unchecked 1
30108832 10.1039/C7MD00126F Tyrosine-protein phosphatase non-receptor type 1 1
30108832 10.1039/C7MD00126F No relevant target 1
25305334 10.1016/j.ejmech.2014.10.010 Genome polyprotein 1
25277281 10.1016/j.bmc.2014.09.004 Clostridium perfringens 1

Data from ChEMBL 36 via Core Engine