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Compound Detail

CHEMBL2012938

VIALININ A
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O=C(Cc1ccccc1)Oc1c(OC(=O)Cc2ccccc2)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012938
Name VIALININ A
Phase Preclinical
Structure Type MOL
InChI Key NOJUKCRPSUMHQQ-UHFFFAOYSA-N
9
Targets
20
Activities
3
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

562.6
MW (Da)
6.14
ALogP
8
HBA
4
HBD
133.5
PSA (Ų)
0.10
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C34H26O8
MW 562.57
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness 0.31

Activity Summary

IC50 15 meas. best 10.7
Ki 4 meas. best 6.03
EC50 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 10.7 10.7 0.0 1
Mast cell
CHEMBL612574
 IC50 10.4 10.4 0.0 1
RBL-2H3
CHEMBL614632
 IC50 10.05 9.96 0.1 5
Sentrin-specific protease 1
CHEMBL1909484
 Ki 6.03 6.0 930.0 2
Ubiquitin carboxyl-terminal hydrolase 4
CHEMBL2406900
 IC50 5.82 5.82 1500.0 1
Sentrin-specific protease 1
CHEMBL1909484
 IC50 5.8 5.7575 1600.0 4
Ubiquitin carboxyl-terminal hydrolase 5
CHEMBL6158
 Ki 5.4 5.15 4000.0 2
Ubiquitin carboxyl-terminal hydrolase 5
CHEMBL6158
 IC50 5.23 5.23 5900.0 1
HepG2
CHEMBL395
 IC50 5.16 5.16 7000.0 1
Radical scavenging activity
CHEMBL613712
 EC50 4.85 4.85 14000.0 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
CHEMBL6159
 IC50 4.65 4.65 22300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.02 nM 10.7 Inhibition of TNF-alpha production in rat RBL-2H3 cells 35901638
Mast cell IC50 = 0.04 nM 10.4 Inhibition of TNF-alpha production in mouse bone marrow-derived mast cells measu... 27491710
RBL-2H3 IC50 = 0.09 nM 10.05 Antiinflammatory activity in rat RBL2H3 cells assessed as inhibition of DNP-BSA-... 22410084
RBL-2H3 IC50 = 0.09 nM 10.05 Inhibition of TNF-alpha production in rat RBL2H3 cells after 16 hrs by ELISA 23791076
RBL-2H3 IC50 = 0.09 nM 10.05 Inhibition of DNP-BSA-stimulated TNF-alpha production in rat RBL2H3 cells preinc... 24679673
RBL-2H3 IC50 = 0.09 nM 10.05 Inhibition of TNF-alpha production in antigen-stimulated rat RBL2H3 cells measur... 27491710
RBL-2H3 IC50 = 0.25 nM 9.6 Inhibition of TNF-alpha production in rat RBL2H3 cells 24679673
Sentrin-specific protease 1 Ki = 930.0 nM 6.03 Binding affinity to recombinant human 6His-tagged SENP1 catalytic domain express... 27491710
Sentrin-specific protease 1 Ki = 1070.0 nM 5.97 Binding affinity to full-length recombinant human 6His-tagged SENP1 expressed in... 27491710
Ubiquitin carboxyl-terminal hydrolase 4 IC50 = 1500.0 nM 5.82 Inhibition of human USP4 using Ub-AMC as substrate after 60 mins by fluorometric... 23791076
Sentrin-specific protease 1 IC50 = 1600.0 nM 5.8 Inhibition of human full-length recombinant SENP1 35939992
Sentrin-specific protease 1 IC50 = 1640.0 nM 5.79 Inhibition of full-length recombinant human 6His-tagged SENP1 expressed in Esche... 27491710
Sentrin-specific protease 1 IC50 = 1900.0 nM 5.72 Inhibition of human SENP1 catalytic domain assessed as reduction in deSUMOylatio... 35939992
Sentrin-specific protease 1 IC50 = 1890.0 nM 5.72 Inhibition of recombinant human 6His-tagged SENP1 catalytic domain expressed in ... 27491710
Ubiquitin carboxyl-terminal hydrolase 5 Ki = 4000.0 nM 5.4 Inhibition of wild type human USP5 expressed in Escherichia coli BL21(DE3) using... 23791076
Ubiquitin carboxyl-terminal hydrolase 5 IC50 = 5900.0 nM 5.23 Inhibition of wild type human USP5 expressed in Escherichia coli BL21(DE3) using... 23791076
HepG2 IC50 = 7000.0 nM 5.16 Antiproliferative activity against human HepG2 cells assessed as cell growth inh... 35901638
Ubiquitin carboxyl-terminal hydrolase 5 Ki = 12500.0 nM 4.9 Competitive inhibition of wild type human USP5 expressed in Escherichia coli BL2... 23791076
Radical scavenging activity EC50 = 14000.0 nM 4.85 Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... 22410084
Ubiquitin carboxyl-terminal hydrolase isozyme L1 IC50 = 22300.0 nM 4.65 Inhibition of human UCH-L1 using Ub-AMC as substrate after 60 mins by fluorometr... 23791076

Literature References

PubMed DOI Target Context # Activities
23791076 10.1016/j.bmcl.2013.05.093 Ubiquitin carboxyl-terminal hydrolase 5 8
27491710 10.1016/j.bmcl.2016.07.051 Sentrin-specific protease 1 5
35939992 10.1016/j.ejmech.2022.114650 Sentrin-specific protease 1 2
24679673 10.1016/j.bmc.2014.02.058 RBL-2H3 2
23791076 10.1016/j.bmcl.2013.05.093 Ubiquitin carboxyl-terminal hydrolase 4 1
35901638 10.1016/j.bmc.2022.116935 HepG2 1
35901638 10.1016/j.bmc.2022.116935 Unchecked 1
27491710 10.1016/j.bmcl.2016.07.051 RBL-2H3 1
27491710 10.1016/j.bmcl.2016.07.051 Mast cell 1
23791076 10.1016/j.bmcl.2013.05.093 RBL-2H3 1
23791076 10.1016/j.bmcl.2013.05.093 Unchecked 1
22410084 10.1016/j.bmcl.2012.02.034 Radical scavenging activity 1
23791076 10.1016/j.bmcl.2013.05.093 Ubiquitin carboxyl-terminal hydrolase isozyme L1 1
23791076 10.1016/j.bmcl.2013.05.093 Ubiquitin carboxyl-terminal hydrolase isozyme L3 1
23791076 10.1016/j.bmcl.2013.05.093 Ubiquitin carboxyl-terminal hydrolase 2 1
23791076 10.1016/j.bmcl.2013.05.093 Ubiquitin carboxyl-terminal hydrolase 8 1
23791076 10.1016/j.bmcl.2013.05.093 Calpain1/2 1
23791076 10.1016/j.bmcl.2013.05.093 Cathepsin B 1
22410084 10.1016/j.bmcl.2012.02.034 RBL-2H3 1

Data from ChEMBL 36 via Core Engine