Detailed information for compound 1590859

Basic information

Technical information
  • TDR Targets ID: 1590859
  • Name: [(6-chloro-2-methylthiochroman-4-ylidene)amin o]thiourea
  • MW: 285.816 | Formula: C11H12ClN3S2
  • H donors: 2 H acceptors: 0 LogP: 2.79 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1C/C(=N\NC(=S)N)/c2c(S1)ccc(c2)Cl
  • InChi: 1S/C11H12ClN3S2/c1-6-4-9(14-15-11(13)16)8-5-7(12)2-3-10(8)17-6/h2-3,5-6H,4H2,1H3,(H3,13,15,16)/b14-9+
  • InChiKey: DYYCEOPBEBBQND-NTEUORMPSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [(6-chloro-2-methyl-thiochroman-4-ylidene)amino]thiourea
  • [(6-chloro-2-methyl-4-thiochromanylidene)amino]thiourea
  • SR-01000639728-1
  • SEW 05544
  • 2-(6-chloro-2-methyl-3,4-dihydro-2H-1-benzothiin-4-yliden)hydrazine-1-carbothioamide
  • MLS000862001
  • SMR000461083

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Homo sapiens adrenoceptor beta 2, surface Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.006 0.0325 0.0325
Echinococcus multilocularis neuropeptide receptor A26 0.0561 0.4287 0.4287
Loa Loa (eye worm) hypothetical protein 0.0876 0.6773 0.6773
Toxoplasma gondii hexokinase 0.1284 1 1
Schistosoma mansoni hypothetical protein 0.0049 0.0238 0.0238
Onchocerca volvulus 0.1284 1 1
Echinococcus multilocularis expressed conserved protein 0.0112 0.0732 0.0732
Echinococcus granulosus neuropeptide receptor A26 0.0561 0.4287 0.4287
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.0789 0.0789
Schistosoma mansoni hexokinase 0.1284 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0175 0.0175
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.1193 0.1193
Loa Loa (eye worm) hypothetical protein 0.0408 0.3077 0.3077
Onchocerca volvulus 0.0805 0.6218 0.5656
Loa Loa (eye worm) hexokinase 0.0805 0.6218 0.6218
Brugia malayi hypothetical protein 0.0182 0.1292 0.1292
Echinococcus granulosus hexokinase 0.1284 1 1
Loa Loa (eye worm) hexokinase 0.1284 1 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.0253 0.0253
Brugia malayi Hexokinase family protein 0.0397 0.299 0.299
Echinococcus multilocularis protein patched 0.0051 0.0253 0.0253
Schistosoma mansoni hypothetical protein 0.0049 0.0238 0.0238
Leishmania major hexokinase, putative 0.1284 1 1
Schistosoma mansoni patched 1 0.0051 0.0253 0.0253
Loa Loa (eye worm) hexokinase 0.0397 0.299 0.299
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0253 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0325 0.0325
Echinococcus multilocularis protein dispatched 1 0.0058 0.031 0.031
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.7592 0.7592
Entamoeba histolytica hexokinase 1 0.1284 1 1
Brugia malayi MH2 domain containing protein 0.0144 0.0989 0.0989
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0325 0.0325
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.0804 0.0804
Loa Loa (eye worm) hypothetical protein 0.0062 0.0344 0.0344
Trypanosoma brucei hexokinase 0.1284 1 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.1292 0.1292
Brugia malayi Hexokinase family protein 0.0805 0.6218 0.6218
Loa Loa (eye worm) hypothetical protein 0.0408 0.3077 0.3077
Loa Loa (eye worm) hexokinase 0.1284 1 1
Echinococcus multilocularis neuropeptide s receptor 0.0561 0.4287 0.4287
Onchocerca volvulus 0.1284 1 1
Echinococcus granulosus hexokinase 0.1284 1 1
Trypanosoma cruzi hexokinase, putative 0.1284 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.0175 0.0175
Leishmania major hexokinase, putative 0.1284 1 1
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0789 0.0789
Echinococcus multilocularis sterol regulatory element binding protein 0.0051 0.0253 0.0253
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0325 0.0325
Echinococcus granulosus neuropeptide s receptor 0.0561 0.4287 0.4287
Trypanosoma brucei hexokinase, putative 0.1284 1 1
Echinococcus granulosus hexokinase type 2 0.1284 1 1
Schistosoma mansoni hypothetical protein 0.0049 0.0238 0.0238
Brugia malayi CHE-14 protein 0.0051 0.0253 0.0253
Loa Loa (eye worm) hypothetical protein 0.0051 0.0253 0.0253
Brugia malayi hexokinase type II 0.0408 0.3077 0.3077
Brugia malayi Hexokinase family protein 0.1284 1 1
Echinococcus multilocularis hexokinase 0.1284 1 1
Onchocerca volvulus 0.1284 1 1
Echinococcus granulosus hexokinase 0.1284 1 1
Echinococcus granulosus expressed conserved protein 0.0112 0.0732 0.0732
Echinococcus multilocularis hexokinase type 2 0.1284 1 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0789 0.0789
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0989 0.0989
Echinococcus granulosus sterol regulatory element binding protein 0.0051 0.0253 0.0253
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0989 0.0989
Treponema pallidum hexokinase (hxk) 0.1284 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0119 0.0789 0.0789
Trypanosoma cruzi hexokinase, putative 0.1284 1 1
Plasmodium vivax hexokinase, putative 0.1284 1 1
Loa Loa (eye worm) hexokinase type II 0.1284 1 1
Trypanosoma brucei hexokinase 0.1284 1 1
Schistosoma mansoni hypothetical protein 0.0049 0.0238 0.0238
Entamoeba histolytica hexokinase 2 0.1284 1 1
Plasmodium falciparum hexokinase 0.1284 1 1
Echinococcus multilocularis hexokinase 0.1284 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0175 0.0175
Onchocerca volvulus Hexokinase homolog 0.0805 0.6218 0.5656
Echinococcus granulosus Protein patched homolog 1 0.0051 0.0253 0.0253
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.1193 0.1193
Echinococcus multilocularis hexokinase 0.1284 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.8526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.5119 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.2629 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS assay of beta-arrestin-biased ligands of beta2-adrenergic receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID485386, AID504448, AID504454, AID504459] ChEMBL. No reference
Potency (functional) 7.0795 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 9.285 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) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 43.6206 uM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1: V1B Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2676, AID2703, AID489012] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 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: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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