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Compound Detail

CHEMBL487894

DIPYRONE SODIUM
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Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL487894
Name DIPYRONE SODIUM
Phase Preclinical
Structure Type MOL
InChI Key DJGAAPFSPWAYTJ-UHFFFAOYSA-M
Parent Compound CHEMBL461522
Active Moiety CHEMBL461522
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
0.77
ALogP
6
HBA
1
HBD
84.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16N3NaO4S
MW 333.35
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.65

Activity Summary

IC50 3 meas. best 5.85
Kd 1 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.85 5.2267 1400.0 3
Unchecked
CHEMBL612545
 Kd 5.28 5.28 5230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1400.0 nM 5.85 Inhibition of N-terminal 6His-TEV-tagged recombinant human GPX4-U46C-C10A-C66A m... 38145603
Unchecked IC50 = 4750.0 nM 5.32 Binding affinity to N-terminal 6His-TEV-tagged recombinant human GPX4-U46C-C10A-... 38145603
Unchecked Kd = 5230.0 nM 5.28 Binding affinity to N-terminal 6His-TEV-tagged recombinant human GPX4-U46C-C10A-... 38145603
Unchecked IC50 = 31070.0 nM 4.51 Inhibition of N-terminal 6His-TEV-tagged recombinant human GPX4-U46C-C10A-C66A m... 38145603

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885881 Rattus norvegicus 405
38145603 10.1016/j.ejmech.2023.116044 Unchecked 18
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
22172309 10.1016/j.bmc.2011.11.028 Brain 6
20708825 10.1016/j.ejmech.2010.07.040 Mus musculus 5
22172309 10.1016/j.bmc.2011.11.028 Spleen 4
22172309 10.1016/j.bmc.2011.11.028 ADMET 4
18722128 10.1016/j.bmc.2008.08.019 Mus musculus 4
20014752 10.1021/tx900326k Hepatotoxicity 3
17889969 10.1016/j.ejmech.2007.07.018 Mus musculus 3
20356657 10.1016/j.ejmech.2010.02.048 Rattus norvegicus 3
28598175 10.1021/acs.jnatprod.6b01186 Mus musculus 3
19699644 10.1016/j.bmc.2009.08.009 Mus musculus 2
- 10.1007/s00044-012-0046-6 Rattus norvegicus 2
21766854 10.1021/jm200531f Mus musculus 1
22356737 10.1016/j.bmc.2012.01.034 Mus musculus 1
22356737 10.1016/j.bmc.2012.01.034 Rattus norvegicus 1
21417376 10.1021/np100621c Mus musculus 1
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine