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Compound Detail

CHEMBL251055

JATRORRHIZINE
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COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL251055
Name JATRORRHIZINE
Phase Preclinical
Structure Type MOL
InChI Key MXTLAHSTUOXGQF-UHFFFAOYSA-O
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
3.08
ALogP
4
HBA
1
HBD
51.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H20NO4+
MW 338.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 1.47

Activity Summary

IC50 6 meas. best 5.81
EC50 2 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 5.81 5.81 1550.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.68 5.68 2100.0 1
Short transient receptor potential channel 5
CHEMBL1250411
 EC50 5.66 5.66 2200.0 1
Unchecked
CHEMBL612545
 EC50 5.54 5.54 2906.0 1
Unchecked
CHEMBL612545
 IC50 5.38 4.905 4220.0 2
Neuraminidase
CHEMBL3559643
 IC50 4.18 4.15 66200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 1550.0 nM 5.81 Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL... 33581557
Cytochrome P450 3A4 IC50 = 2100.0 nM 5.68 Inhibition of human CYP3A4 expressed in Escherichia coli assessed as inhibition ... 17994701
Short transient receptor potential channel 5 EC50 = 2200.0 nM 5.66 Antagonist activity at TRPC5 (unknown origin) 38761789
Unchecked EC50 = 2906.0 nM 5.54 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked IC50 = 4220.0 nM 5.38 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -
Unchecked IC50 = 37000.0 nM 4.43 Inhibition of Clostridium perfringens neuraminidase 4-methylumbelliferyl-alpha-D... 25277281
Neuraminidase IC50 = 66200.0 nM 4.18 Inhibition of recombinant Influenza A virus H1N1 neuraminidase using 4-methylumb... 25277281
Neuraminidase IC50 = 76300.0 nM 4.12 Inhibition of Influenza A virus H5N1 neuraminidase using 4-methylumbelliferyl-al... 25277281

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 Neuraminidase 2
31859028 10.1016/j.bmc.2019.115093 HaCaT 2
36731248 10.1016/j.bmc.2023.117187 Staphylococcus aureus 2
17994701 10.1021/np0704248 Cytochrome P450 3A4 1
- 10.1007/s00044-011-9767-1 Entamoeba histolytica 1
25277281 10.1016/j.bmc.2014.09.004 Unchecked 1
33581557 10.1016/j.ejmech.2021.113254 Lysine-specific histone demethylase 1A 1
28628823 10.1016/j.ejmech.2017.06.005 Mycobacterium sp. 1
38761789 10.1016/j.ejmech.2024.116502 Short transient receptor potential channel 5 1

Data from ChEMBL 36 via Core Engine