Detailed information for compound 1310826

Basic information

Technical information
  • TDR Targets ID: 1310826
  • Name: N-(cyclohexyl-di(morpholin-4-yl)phosphoranyli dene)-1-methylpyrrole-2-carbothioamide
  • MW: 424.54 | Formula: C20H33N4O2PS
  • H donors: 0 H acceptors: 0 LogP: 2.87 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1cccc1C(=S)N=P(N1CCOCC1)(N1CCOCC1)C1CCCCC1
  • InChi: 1S/C20H33N4O2PS/c1-22-9-5-8-19(22)20(28)21-27(18-6-3-2-4-7-18,23-10-14-25-15-11-23)24-12-16-26-17-13-24/h5,8-9,18H,2-4,6-7,10-17H2,1H3
  • InChiKey: RAXDIWDRBDBCLJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(cyclohexyl-dimorpholino-phosphoranylidene)-1-methyl-pyrrole-2-carbothioamide
  • N-(cyclohexyl-dimorpholinophosphoranylidene)-1-methyl-2-pyrrolecarbothioamide
  • N-(cyclohexyl-di(morpholin-4-yl)phosphoranylidene)-1-methyl-pyrrole-2-carbothioamide
  • ZINC04162320
  • MLS000055645
  • SMR000060654
  • T0504-3650

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arachidonate 15-lipoxygenase Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 15-lipoxygenase 662 aa 590 aa 23.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.1679 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0188 0.043
Onchocerca volvulus 0.0037 0.0439 0.0439
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0188 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0863 0.1475
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.1679 0.1937
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0139 0.4366 0.7467
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0069 0.1679 0.5
Leishmania major hypothetical protein, conserved 0.003 0.0188 0.043
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0067 0.1579 0.27
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0403 0.069
Loa Loa (eye worm) hypothetical protein 0.0139 0.4366 0.5037
Echinococcus multilocularis geminin 0.0178 0.5847 1
Brugia malayi Pre-SET motif family protein 0.0036 0.0403 0.0465
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0403 0.069
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.005 0.0932 0.1594
Loa Loa (eye worm) hypothetical protein 0.0037 0.0439 0.0506
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0403 0.069
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0139 0.4366 1
Brugia malayi Heterochromatin protein 1 0.0084 0.2249 0.2595
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0139 0.4366 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0352 0.0603
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0863 0.0995
Trichomonas vaginalis chromobox protein, putative 0.0084 0.2249 0.2008
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0863 0.1475
Loa Loa (eye worm) hypothetical protein 0.0036 0.0403 0.0465
Loa Loa (eye worm) hypothetical protein 0.0047 0.083 0.0957
Plasmodium vivax SET domain protein, putative 0.0036 0.0403 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0967 0.0967
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.1679 0.2871
Echinococcus multilocularis chromobox protein 1 0.0084 0.2249 0.3846
Schistosoma mansoni chromobox protein 0.0084 0.2249 0.3846
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0863 0.1475
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0403 0.069
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0967 0.0687
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0863 0.1475
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.2249 0.2595
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0188 0.5
Onchocerca volvulus 0.005 0.0932 0.0932
Trichomonas vaginalis chromobox protein, putative 0.0084 0.2249 0.2008
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0139 0.4366 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0069 0.1679 0.3845
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.083 0.083
Echinococcus granulosus chromobox protein 1 0.0084 0.2249 0.3846
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.083 0.0545
Schistosoma mansoni hypothetical protein 0.0178 0.5847 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.1679 0.2871
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0863 0.1475
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0188 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.083 0.0545
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0067 0.1579 0.27
Loa Loa (eye worm) hypothetical protein 0.003 0.0188 0.0217
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8667 1
Brugia malayi chromobox protein homolog 3 0.0047 0.083 0.0957
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0139 0.4366 0.7467
Echinococcus granulosus geminin 0.0178 0.5847 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0403 1
Echinococcus granulosus chromobox protein 1 0.0084 0.2249 0.3846
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.1679 0.5
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0139 0.4366 0.5037
Schistosoma mansoni chromobox protein 0.0084 0.2249 0.3846
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0863 0.1475
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0403 0.069
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0967 0.0687
Schistosoma mansoni hypothetical protein 0.0178 0.5847 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0863 0.1475
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.15 0.173
Echinococcus multilocularis chromobox protein 1 0.0084 0.2249 0.3846
Schistosoma mansoni lipoxygenase 0.0067 0.1579 0.27
Brugia malayi Pre-SET motif family protein 0.0251 0.8667 1
Brugia malayi hypothetical protein 0.003 0.0188 0.0217
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0863 0.0995
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0188 0.043
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0403 0.069
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.1679 0.2871

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.2753 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) 8.9125 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) 8.9125 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 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
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) = 39.8107 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) 100 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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