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Compound Detail

CHEMBL3545157

TIDEGLUSIB
🧪 Phase II
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🧪 Phase II
O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3545157
Name TIDEGLUSIB
Phase Phase II
Structure Type MOL
InChI Key PMJIHLSCWIDGMD-UHFFFAOYSA-N

Known Names

Np-031112 NP-12 NP031112 Tideglusib Zentylor nypta
6
Targets
25
Activities
1
Assay Types
1
PK Parameters
20
Publications
5
Known Names
5
Indications
1
Mechanisms

Molecular Properties

334.4
MW (Da)
3.26
ALogP
5
HBA
0
HBD
44.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C19H14N2O2S
MW 334.40
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.67

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Glycogen synthase kinase-3 beta inhibitor INHIBITOR Glycogen synthase kinase-3 beta ✓ ✓

Indications

Alzheimer Disease Amyotrophic Lateral Sclerosis Child Development Disorders, Pervasive Myotonic Dystrophy Myotonic Dystrophy

Activity Summary

IC50 25 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 8.3 6.7511 5.0 9
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 7.1 6.2644 80.0 9
Sortase A
CHEMBL5362
 IC50 6.22 5.725 600.0 2
SARS-CoV-2
CHEMBL4303835
 IC50 6.17 6.17 670.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.0 6.0 992.9 1
Unchecked
CHEMBL612545
 IC50 5.81 5.78 1550.0 3

Pharmacokinetic Data

Parameter Value Units Species
Cmax 409.69 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 5.0 nM 8.3 Inhibition of GSK3beta (unknown origin) 33097303
Glycogen synthase kinase-3 beta IC50 = 60.0 nM 7.22 Non-competitive inhibition of human GSK-3beta in presence of ATP 26486317
Glycogen synthase kinase-3 beta IC50 = 60.0 nM 7.22 Inhibition of GSK-3beta (unknown origin) 33346659
Glycogen synthase kinase-3 beta IC50 = 78.0 nM 7.11 Inhibition of GSK-3beta (unknown origin) 29208522
Replicase polyprotein 1ab IC50 = 80.0 nM 7.1 SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... -
Glycogen synthase kinase-3 beta IC50 = 139.0 nM 6.86 Inhibition of human GSK-3beta preincubated for 3 hrs followed by ATP and substra... 33991821
Replicase polyprotein 1ab IC50 = 150.0 nM 6.82 SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... -
Glycogen synthase kinase-3 beta IC50 = 251.0 nM 6.6 Inhibition of human GSK3beta 33481605
Replicase polyprotein 1ab IC50 = 300.0 nM 6.52 Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 a... 35688005
Replicase polyprotein 1ab IC50 = 300.0 nM 6.52 Inhibition of SARS CoV-2 main protease 37944867
Sortase A IC50 = 600.0 nM 6.22 Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherich... 32639734
SARS-CoV-2 IC50 = 670.0 nM 6.17 Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... 37244162
Replicase polyprotein 1ab IC50 = 670.0 nM 6.17 Inhibition of recombinant SARS-CoV-2 Main protease expressed in Escherichia coli... 34355175
Glycogen synthase kinase-3 beta IC50 = 1000.0 nM 6.0 Inhibition of human recombinant GSK3beta expressed in Escherichia coli using GS-... 27131621
Histone deacetylase 6 IC50 = 992.9 nM 6.0 Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi... -
Replicase polyprotein 1ab IC50 = 1500.0 nM 5.82 Inhibition of SARS-CoV-2 M-protease 34081439
Unchecked IC50 = 1550.0 nM 5.81 Inhibition of SARS-CoV2 3C-like protease expressed in Escherichia coli BL21 (DE3... 32511912
Unchecked IC50 = 1550.0 nM 5.81 Inhibition of SARS CoV2 C-terminal His-tagged 3CL protease expressed in Escheric... 32798789
Replicase polyprotein 1ab IC50 = 1550.0 nM 5.81 Inhibition of SARS-CoV-2 MPro expressed in Escherichia coli BL21 (DE3) using Mca... 33191083
Replicase polyprotein 1ab IC50 = 1548.82 nM 5.81 Inhibition of SARS-CoV-2 MPro 33191083

Literature References

PubMed DOI Target Context # Activities
33991821 10.1016/j.bmc.2021.116179 Glycogen synthase kinase-3 beta 10
32639734 10.1021/acs.jmedchem.0c00803 Sortase A 9
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 8
32639734 10.1021/acs.jmedchem.0c00803 Staphylococcus aureus 7
29191878 10.1126/science.aan4368 Unchecked 5
- 10.6019/CHEMBL4808148 Histone deacetylase 6 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
27131621 10.1016/j.ejmech.2016.03.035 Aspergillus nidulans 3
29208522 10.1016/j.bmcl.2017.11.036 Glycogen synthase kinase-3 beta 3
27131621 10.1016/j.ejmech.2016.03.035 Aspergillus fumigatus 3
34024109 10.1021/acs.jmedchem.1c00160 SH-SY5Y 2
35688005 10.1016/j.ejmech.2022.114508 Replicase polyprotein 1ab 2
33440320 10.1016/j.bmc.2021.115998 Glycogen synthase kinase-3 beta 2
33191083 10.1016/j.bmc.2020.115860 Replicase polyprotein 1ab 2
32798789 10.1016/j.ejmech.2020.112702 Unchecked 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
37944867 10.1016/j.bmcl.2023.129547 Replicase polyprotein 1ab 1
29191878 10.1126/science.aan4368 Long-chain-fatty-acid--CoA ligase 5 1
29191878 10.1126/science.aan4368 Actin-related protein 2 1
29191878 10.1126/science.aan4368 Tyrosine-protein kinase ABL1 1

Data from ChEMBL 36 via Core Engine