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Compound Detail

CHEMBL257234

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O=S(=O)(Nc1cccc2cccnc12)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL257234
Phase Preclinical
Structure Type MOL
InChI Key CPSRVVXBTZFZPM-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

290.4
MW (Da)
3.10
ALogP
4
HBA
1
HBD
59.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10N2O2S2
MW 290.37
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -2.40

Activity Summary

IC50 9 meas. best 5.74
EC50 2 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.74 5.455 1820.0 4
Transcription factor p65
CHEMBL5533
 IC50 5.44 5.44 3600.0 1
Unchecked
CHEMBL612545
 IC50 5.44 5.3 3600.0 2
Lactoylglutathione lyase
CHEMBL2424
 IC50 5.31 5.31 4900.0 1
NF-kappa-B inhibitor alpha
CHEMBL2898
 EC50 5.28 5.165 5300.0 2
HepG2
CHEMBL395
 IC50 4.97 4.97 10700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1820.0 nM 5.74 Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 72h -
Plasmodium falciparum IC50 = 3240.0 nM 5.49 Hit confirmation in dose-response curve in Dd2 pLDH assay, at 72h -
Transcription factor p65 IC50 = 3600.0 nM 5.44 Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear tran... 18024113
Unchecked IC50 = 3600.0 nM 5.44 Inhibition of NF-kappaB activation 19726185
Plasmodium falciparum IC50 = 4570.0 nM 5.34 Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 12h -
Lactoylglutathione lyase IC50 = 4900.0 nM 5.31 Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) exp... 30628789
NF-kappa-B inhibitor alpha EC50 = 5300.0 nM 5.28 Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light em... 18024113
Plasmodium falciparum IC50 = 5620.0 nM 5.25 Hit confirmation in dose-response curve in NF54 pLDH assay, at 72h -
Unchecked IC50 = 7000.0 nM 5.16 Inhibition of TNFalpha stimulated human NF-kappaB-mediated beta lactamase gene e... 18024113
NF-kappa-B inhibitor alpha EC50 = 9000.0 nM 5.05 Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio... 18024113
HepG2 IC50 = 10700.0 nM 4.97 Hit confirmation in dose-response curve in HepG2 cytotoxicity assay, at 72h -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4888484 Plasmodium falciparum 8
18024113 10.1016/j.bmcl.2007.10.100 NF-kappa-B inhibitor alpha 3
18024113 10.1016/j.bmcl.2007.10.100 Transcription factor p65 2
18024113 10.1016/j.bmcl.2007.10.100 Unchecked 1
18024113 10.1016/j.bmcl.2007.10.100 NON-PROTEIN TARGET 1
19726185 10.1016/j.bmcl.2009.08.021 Unchecked 1
30628789 10.1021/acs.jmedchem.8b01868 Lactoylglutathione lyase 1
- 10.6019/CHEMBL4888484 HepG2 1
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1

Data from ChEMBL 36 via Core Engine