Detailed information for compound 1372486

Basic information

Technical information
  • TDR Targets ID: 1372486
  • Name: 3-(2-ethylphenyl)-1-[9-(thiophen-2-ylmethyl)- 9-azabicyclo[3.3.1]nonan-7-yl]thiourea
  • MW: 399.616 | Formula: C22H29N3S2
  • H donors: 1 H acceptors: 0 LogP: 5.54 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccccc1N=C(NC1CC2CCCC(C1)N2Cc1cccs1)S
  • InChi: 1S/C22H29N3S2/c1-2-16-7-3-4-11-21(16)24-22(26)23-17-13-18-8-5-9-19(14-17)25(18)15-20-10-6-12-27-20/h3-4,6-7,10-12,17-19H,2,5,8-9,13-15H2,1H3,(H2,23,24,26)
  • InChiKey: RTHWEWFPJIGDGA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(2-ethylphenyl)-1-[9-(2-thienylmethyl)-9-azabicyclo[3.3.1]nonan-7-yl]thiourea
  • MLS000556774
  • SMR000173331
  • ASN 06224743
  • 1-(2-Ethyl-phenyl)-3-(9-thiophen-2-ylmethyl-9-aza-bicyclo[3.3.1]non-3-yl)-thiourea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor 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 multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent 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 mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. 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
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, 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
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, 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
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein 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
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus multilocularis NADP dependent 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
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase 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
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) isocitrate dehydrogenase 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
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
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis NADP dependent 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
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.006 0.0182 0.0305
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0072 0.0136
Loa Loa (eye worm) fructose-bisphosphate aldolase 2 0.0294 0.5332 0.8952
Trypanosoma brucei fructose-bisphosphate aldolase, glycosomal, putative 0.0294 0.5332 1
Toxoplasma gondii fructose-bisphosphate aldolase, putative 0.0294 0.5332 0.5
Loa Loa (eye worm) hypothetical protein 0.0237 0.407 0.6834
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0294 0.5332 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0072 0.0136
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0294 0.5332 0.5
Brugia malayi fructose-bisphosphate aldolase 2 0.0294 0.5332 0.5332
Brugia malayi hypothetical protein 0.0148 0.2111 0.2111
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0294 0.5332 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0072 0.0091
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0182 0.0182
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0072 0.0091
Plasmodium falciparum fructose-bisphosphate aldolase 0.0294 0.5332 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.2111 0.3544
Loa Loa (eye worm) hypothetical protein 0.0317 0.5822 0.9775
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0294 0.5332 1
Echinococcus multilocularis fructose bisphosphate aldolase class I 0.0294 0.5332 1
Loa Loa (eye worm) hypothetical protein 0.027 0.4788 0.804
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0294 0.5332 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.2111 0.3544
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0294 0.5332 0.6729
Trichomonas vaginalis mannosyltransferase 1, putative 0.0052 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0072 0.0136
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0294 0.5332 1
Echinococcus granulosus ryanodine receptor 44f 0.0237 0.407 0.7634
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0072 0.0072
Plasmodium vivax fructose 1,6-bisphosphate aldolase, putative 0.0294 0.5332 0.5
Brugia malayi fructose-bisphosphate aldolase 1 0.0294 0.5332 0.5332
Schistosoma mansoni ryanodine receptor related 0.0332 0.6146 0.7757
Schistosoma mansoni inositol 145-trisphosphate receptor 0.027 0.4788 0.6043
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0072 0.0136
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0332 0.6146 0.6146
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0294 0.5332 1
Echinococcus granulosus ryanodine receptor 44f 0.0184 0.2902 0.5444
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0294 0.5332 1
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0412 0.7924 1
Loa Loa (eye worm) hypothetical protein 0.0323 0.5956 1
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0294 0.5332 0.6729
Entamoeba histolytica MIR domain protein 0.0052 0 0.5
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0294 0.5332 1
Leishmania major fructose-1,6-bisphosphate aldolase 0.0294 0.5332 1
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0294 0.5332 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0069 0.0367 0.0463
Echinococcus granulosus fructose bisphosphate aldolase class I 0.0294 0.5332 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0072 0.0091
Loa Loa (eye worm) ryanodine receptor 0.009 0.0826 0.1387
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0182 0.0305
Onchocerca volvulus Huntingtin homolog 0.0148 0.2111 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0182 0.0182
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0072 0.0122
Loa Loa (eye worm) fructose-bisphosphate aldolase 1 0.0294 0.5332 0.8952
Echinococcus multilocularis ryanodine receptor 44f 0.0237 0.407 0.7634
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0294 0.5332 1
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0294 0.5332 1
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.009 0.0826 0.1042
Onchocerca volvulus Huntingtin homolog 0.0148 0.2111 1
Echinococcus multilocularis ryanodine receptor 44f 0.0184 0.2902 0.5444

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 999 um PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical activators of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 518 ] ChEMBL. No reference
IC50 (functional) = 999 um PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 1512, 518 ] ChEMBL. No reference
Potency (functional) 1.4716 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) 8.2753 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 Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (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) 19.9526 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 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) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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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