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Compound Detail

CHEMBL247484

TRICETIN
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O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL247484
Name TRICETIN
Phase Preclinical
Structure Type MOL
InChI Key ARSRJFRKVXALTF-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

302.2
MW (Da)
1.99
ALogP
7
HBA
5
HBD
131.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H10O7
MW 302.24
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 1.57

Activity Summary

IC50 5 meas. best 6.8
EC50 1 meas. best 4.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.8 5.605 160.0 2
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.19 6.19 650.0 1
Receptor-type tyrosine-protein phosphatase S
CHEMBL2396508
 IC50 4.76 4.76 17500.0 1
Hepatitis C virus
CHEMBL379
 EC50 4.49 4.49 32200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 160.0 nM 6.8 Inhibition of biotinylated 5-(4-((Z)-3-Carboxy-3-hydroxyacryloyl)-4-(4-chloroben... 32883638
Serine/threonine-protein kinase pim-1 IC50 = 650.0 nM 6.19 Inhibition of recombinant PIM1 (unknown origin) expressed in Escherichia coli af... 30733087
Receptor-type tyrosine-protein phosphatase S IC50 = 17500.0 nM 4.76 Inhibition of recombinant human PTP-sigma (residues 1367 to 1948) using para-nit... 26602279
Hepatitis C virus EC50 = 32200.0 nM 4.49 Antiviral activity against HCV JFH-1 J399EM infected in Human Huh7.5.1 cells ass... 22445328
Unchecked IC50 = 39000.0 nM 4.41 Inhibition of Trypanosoma cruzi trans-sialidase containing catalytic domain (N58... 20097567

Literature References

PubMed DOI Target Context # Activities
26517554 10.1021/acs.jnatprod.5b00075 ADMET 11
23786520 10.1021/np400224w Cytochrome b-245 heavy chain 5
26517554 10.1021/acs.jnatprod.5b00075 Unchecked 3
20097567 10.1016/j.bmc.2009.12.062 Unchecked 2
26602279 10.1016/j.bmcl.2015.11.026 Receptor-type tyrosine-protein phosphatase S 2
20092288 10.1021/np900530n Vero 1
20092288 10.1021/np900530n Human alphaherpesvirus 1 1
22445328 10.1016/j.ejmech.2012.03.002 Hepatitis C virus 1
22445328 10.1016/j.ejmech.2012.03.002 ADMET 1
20692831 10.1016/j.bmcl.2010.07.068 NON-PROTEIN TARGET 1
23786520 10.1021/np400224w THP-1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
20202836 10.1016/j.bmcl.2010.01.160 HMC1 1
20097567 10.1016/j.bmc.2009.12.062 Sialidase-2 1
17637507 10.1016/j.bmc.2007.06.025 Serine/threonine-protein kinase pim-1 1
28049590 10.1016/j.bmcl.2016.12.051 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 1
30733087 10.1016/j.bmc.2019.01.027 Serine/threonine-protein kinase pim-1 1
32883638 10.1016/j.ejmech.2020.112754 Unchecked 1

Data from ChEMBL 36 via Core Engine