Detailed information for compound 1445412

Basic information

Technical information
  • TDR Targets ID: 1445412
  • Name: 2-(2-nitrophenyl)sulfanylaniline
  • MW: 246.285 | Formula: C12H10N2O2S
  • H donors: 1 H acceptors: 2 LogP: 3.14 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ccccc1Sc1ccccc1[N+](=O)[O-]
  • InChi: 1S/C12H10N2O2S/c13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)14(15)16/h1-8H,13H2
  • InChiKey: QREMWHOIUTWWSC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(2-nitrophenyl)thio]aniline
  • [2-[(2-nitrophenyl)thio]phenyl]amine
  • 19284-81-2
  • ZINC00079174
  • 2-[(2-nitrophenyl)sulfanyl]aniline
  • MLS000699970
  • SMR000225120
  • 2-Amino-2'-nitrodiphenyl sulfide
  • EC-000.1445
  • DSHS 00737
  • AE-848/31937031
  • Maybridge1_003546

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens phosphodiesterase 7A Starlite/ChEMBL References
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic Get druggable targets OG5_133100 All targets in OG5_133100
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic Get druggable targets OG5_133100 All targets in OG5_133100
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1198 0.1022
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0258 0.5217 0.5294
Loa Loa (eye worm) RNA binding protein 0.0076 0.1198 0.1022
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0031 0.0196 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0728 0.0739
Brugia malayi RNA binding protein 0.0076 0.1198 0.1022
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1198 0.1738
Schistosoma mansoni transcription factor LCR-F1 0.0071 0.1076 0.156
Brugia malayi hypothetical protein 0.005 0.0606 0.0418
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1198 0.1738
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1198 0.1022
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1198 0.1738
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.0606 1
Brugia malayi hypothetical protein 0.0071 0.1076 0.0897
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0728 0.0543
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0031 0.0196 0.0199
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0071 0.1076 0.1091
Toxoplasma gondii LsmAD domain-containing protein 0.005 0.0606 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0196 0.0199
Entamoeba histolytica hypothetical protein 0.0071 0.1076 0.5
Brugia malayi TAR-binding protein 0.0076 0.1198 0.1022
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0606 1
Onchocerca volvulus 0.0203 0.3991 0.3472
Onchocerca volvulus 0.0475 1 1
Schistosoma mansoni jun-related protein 0.021 0.4148 0.6016
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0728 0.0739
Schistosoma mansoni hypothetical protein 0.021 0.4148 0.6016
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.2128 0.1971
Entamoeba histolytica hypothetical protein 0.0071 0.1076 0.5
Schistosoma mansoni hypothetical protein 0.0071 0.1076 0.156
Echinococcus granulosus geminin 0.0334 0.6895 0.6996
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0258 0.5217 0.5294
Brugia malayi hypothetical protein 0.0032 0.0217 0.0021
Brugia malayi MH2 domain containing protein 0.0119 0.2128 0.1971
Brugia malayi bZIP transcription factor family protein 0.0258 0.5217 0.5122
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0468 0.9855 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0728 0.1056
Plasmodium vivax ataxin-2 like protein, putative 0.005 0.0606 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0196 0.0199
Schistosoma mansoni hypothetical protein 0.0058 0.0795 0.1153
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0728 0.0739
Schistosoma mansoni hypothetical protein 0.0334 0.6895 1
Echinococcus multilocularis geminin 0.0334 0.6895 0.6996
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0795 0.0611
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0728 0.1056
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0031 0.0196 0.0199
Loa Loa (eye worm) hypothetical protein 0.0286 0.5819 0.5736
Echinococcus granulosus tar DNA binding protein 0.0076 0.1198 0.1216
Entamoeba histolytica hypothetical protein 0.0071 0.1076 0.5
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1198 0.1216
Echinococcus multilocularis isocitrate dehydrogenase 0.0031 0.0196 0.0199
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0196 0.0199
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.2128 0.1971
Loa Loa (eye worm) hypothetical protein 0.005 0.0606 0.0418
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.5819 0.5905
Loa Loa (eye worm) hypothetical protein 0.0251 0.5061 0.4962
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.5819 0.5905
Loa Loa (eye worm) pax transcription factor protein 2 0.0475 1 1
Brugia malayi hypothetical protein 0.0203 0.3991 0.3871
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.0606 1
Trypanosoma brucei PAB1-binding protein , putative 0.005 0.0606 1
Echinococcus granulosus jun protein 0.0258 0.5217 0.5294
Schistosoma mansoni hypothetical protein 0.0334 0.6895 1
Echinococcus multilocularis jun protein 0.0258 0.5217 0.5294
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0606 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1198 0.1022
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0728 0.0543
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1198 0.1738
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1198 0.1738
Leishmania major hypothetical protein, conserved 0.005 0.0606 1
Entamoeba histolytica hypothetical protein 0.0071 0.1076 0.5
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0468 0.9855 1
Schistosoma mansoni survival motor neuron protein 0.0058 0.0795 0.1153
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0728 0.0739
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0728 0.1056
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0031 0.0196 0.0284
Brugia malayi hypothetical protein 0.0286 0.5819 0.5736
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0071 0.1076 0.1091

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.6 uM Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay ChEMBL. 25264825
Potency (functional) 0.0052 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.0316 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.6109 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 25.1189 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

1 literature reference was collected for this gene.

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