Detailed information for compound 1312328

Basic information

Technical information
  • TDR Targets ID: 1312328
  • Name: 3-[N-(4-chlorophenyl)sulfonyl-C-phenylcarboni midoyl]-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol -4-yl)thiourea
  • MW: 540.057 | Formula: C25H22ClN5O3S2
  • H donors: 1 H acceptors: 3 LogP: 5.71 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)S(=O)(=O)NC(=NC(=Nc1c(C)n(n(c1=O)c1ccccc1)C)S)c1ccccc1
  • InChi: 1S/C25H22ClN5O3S2/c1-17-22(24(32)31(30(17)2)20-11-7-4-8-12-20)27-25(35)28-23(18-9-5-3-6-10-18)29-36(33,34)21-15-13-19(26)14-16-21/h3-16H,1-2H3,(H2,27,28,29,35)
  • InChiKey: GLJMFMJFZVUSSK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[N-(4-chlorophenyl)sulfonyl-C-phenyl-carbonimidoyl]-1-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)thiourea
  • 3-[(E)-(4-chlorophenyl)sulfonylimino-phenylmethyl]-1-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)thiourea
  • 3-[(Z)-(4-chlorophenyl)sulfonylimino-phenylmethyl]-1-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)thiourea
  • 3-[(4-chlorophenyl)sulfonylimino-phenylmethyl]-1-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)thiourea
  • 3-[N-(4-chlorophenyl)sulfonyl-C-phenyl-carbonimidoyl]-1-(3-keto-1,5-dimethyl-2-phenyl-pyrazol-4-yl)thiourea
  • 4-Chloro-N-[1-[3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-thioureido]-1-phenyl-meth-( Z)-ylidene]-benzenesulfonamide
  • STOCK1S-41800
  • SMR000413587
  • MLS000777191

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1315 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0851 0.0721
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.1315 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.7332 0.9752
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.1315 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.7509 1
Schistosoma mansoni bromodomain containing protein 0.0076 0.7956 1
Loa Loa (eye worm) hypothetical protein 0.003 0.1315 0.1421
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0851 0.0721
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0851 0.0679
Brugia malayi hypothetical protein 0.003 0.1315 0.0059
Loa Loa (eye worm) hypothetical protein 0.0049 0.4024 0.4348
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1315 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.7332 0.9752
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.7509 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1315 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.7509 0.9414
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.3186 0.3975
Loa Loa (eye worm) hypothetical protein 0.0046 0.3611 0.3902
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.3186 0.3975
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7509 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.7509 1
Schistosoma mansoni hypothetical protein 0.0025 0.0518 0.0242
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7509 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.4357 0.4709
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1315 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.7509 1
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0518 0.0559
Loa Loa (eye worm) hypothetical protein 0.0085 0.9254 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.7509 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7509 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.7509 0.9414
Brugia malayi Bromodomain containing protein 0.0046 0.3599 0.2673

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 1.7783 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.6169 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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